Daily Papers

Causal abstraction is a promising theoretical framework for explainable artificial intelligence that defines when an interpretable high-level causal model is a faithful simplification of a low-level deep learning system. However, existing causal abstraction methods have two major limitations: they require a brute-force search over alignments between the high-level model and the low-level one, and they presuppose that variables in the high-level model will align with disjoint sets of neurons in the low-level one. In this paper, we present distributed alignment search (DAS), which overcomes these limitations. In DAS, we find the alignment between high-level and low-level models using gradient descent rather than conducting a brute-force search, and we allow individual neurons to play multiple distinct roles by analyzing representations in non-standard bases-distributed representations. Our experiments show that DAS can discover internal structure that prior approaches miss. Overall, DAS removes previous obstacles to conducting causal abstraction analyses and allows us to find conceptual structure in trained neural nets.

Obtaining human-interpretable explanations of large, general-purpose language models is an urgent goal for AI safety. However, it is just as important that our interpretability methods are faithful to the causal dynamics underlying model behavior and able to robustly generalize to unseen inputs. Distributed Alignment Search (DAS) is a powerful gradient descent method grounded in a theory of causal abstraction that uncovered perfect alignments between interpretable symbolic algorithms and small deep learning models fine-tuned for specific tasks. In the present paper, we scale DAS significantly by replacing the remaining brute-force search steps with learned parameters -- an approach we call DAS. This enables us to efficiently search for interpretable causal structure in large language models while they follow instructions. We apply DAS to the Alpaca model (7B parameters), which, off the shelf, solves a simple numerical reasoning problem. With DAS, we discover that Alpaca does this by implementing a causal model with two interpretable boolean variables. Furthermore, we find that the alignment of neural representations with these variables is robust to changes in inputs and instructions. These findings mark a first step toward deeply understanding the inner-workings of our largest and most widely deployed language models.

Individual neurons participate in the representation of multiple high-level concepts. To what extent can different interpretability methods successfully disentangle these roles? To help address this question, we introduce RAVEL (Resolving Attribute-Value Entanglements in Language Models), a dataset that enables tightly controlled, quantitative comparisons between a variety of existing interpretability methods. We use the resulting conceptual framework to define the new method of Multi-task Distributed Alignment Search (MDAS), which allows us to find distributed representations satisfying multiple causal criteria. With Llama2-7B as the target language model, MDAS achieves state-of-the-art results on RAVEL, demonstrating the importance of going beyond neuron-level analyses to identify features distributed across activations. We release our benchmark at https://github.com/explanare/ravel.

We respond to the recent paper by Makelov et al. (2023), which reviews subspace interchange intervention methods like distributed alignment search (DAS; Geiger et al. 2023) and claims that these methods potentially cause "interpretability illusions". We first review Makelov et al. (2023)'s technical notion of what an "interpretability illusion" is, and then we show that even intuitive and desirable explanations can qualify as illusions in this sense. As a result, their method of discovering "illusions" can reject explanations they consider "non-illusory". We then argue that the illusions Makelov et al. (2023) see in practice are artifacts of their training and evaluation paradigms. We close by emphasizing that, though we disagree with their core characterization, Makelov et al. (2023)'s examples and discussion have undoubtedly pushed the field of interpretability forward.

Language models (LMs) have proven to be powerful tools for psycholinguistic research, but most prior work has focused on purely behavioural measures (e.g., surprisal comparisons). At the same time, research in model interpretability has begun to illuminate the abstract causal mechanisms shaping LM behavior. To help bring these strands of research closer together, we introduce CausalGym. We adapt and expand the SyntaxGym suite of tasks to benchmark the ability of interpretability methods to causally affect model behaviour. To illustrate how CausalGym can be used, we study the pythia models (14M--6.9B) and assess the causal efficacy of a wide range of interpretability methods, including linear probing and distributed alignment search (DAS). We find that DAS outperforms the other methods, and so we use it to study the learning trajectory of two difficult linguistic phenomena in pythia-1b: negative polarity item licensing and filler--gap dependencies. Our analysis shows that the mechanism implementing both of these tasks is learned in discrete stages, not gradually.

Diffusion models have shown promising generative capabilities across diverse domains, yet aligning their outputs with desired reward functions remains a challenge, particularly in cases where reward functions are non-differentiable. Some gradient-free guidance methods have been developed, but they often struggle to achieve optimal inference-time alignment. In this work, we newly frame inference-time alignment in diffusion as a search problem and propose Dynamic Search for Diffusion (DSearch), which subsamples from denoising processes and approximates intermediate node rewards. It also dynamically adjusts beam width and tree expansion to efficiently explore high-reward generations. To refine intermediate decisions, DSearch incorporates adaptive scheduling based on noise levels and a lookahead heuristic function. We validate DSearch across multiple domains, including biological sequence design, molecular optimization, and image generation, demonstrating superior reward optimization compared to existing approaches.

Efficient parallelization of Large Language Models (LLMs) with long sequences is essential but challenging due to their significant computational and memory demands, particularly stemming from communication bottlenecks in attention mechanisms. While sequence parallelism (SP) has been introduced as a potential solution, existing methods often suffer from limited scalability or inefficiency, rendering their effectiveness. Ring-Attention demonstrates the potential for scaling sequence processing but faces significant limitations due to its reliance on peer-to-peer (P2P) communication and inefficient utilization of network resources. As the degree of SP increases, the quadratic decrease in computation time per step contrasts sharply with the linear reduction in communication volume, exacerbating communication bottlenecks. To address these challenges, we propose TokenRing, a fine-grained parallel framework that leverages bidirectional P2P communication to effectively overlap computation and data transmission. By partitioning the attention block and concurrently transmitting Query and block outputs (i.e., block_out and block_lse) within a fully connected mesh topology, TokenRing achieves significant reductions in communication overhead and better load balancing. These innovations improve the scalability and efficiency of distributed Transformer models, particularly for long-context sequences. Experimental results demonstrate that TokenRing enhances throughput and reduces communication latency. Moreover, its design adapts seamlessly to various multi-GPU interconnect solutions, such as Huawei Ascend, ensuring broad compatibility and cost-effectiveness for distributed LLM inference and training. The code is available at: https://github.com/ACA-Lab-SJTU/token-ring.

We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lack of a standard benchmark to evaluate the performance of different methods, which hinders the progress of deep learning in this field. In this paper, we propose such a benchmark called PEER, a comprehensive and multi-task benchmark for Protein sEquence undERstanding. PEER provides a set of diverse protein understanding tasks including protein function prediction, protein localization prediction, protein structure prediction, protein-protein interaction prediction, and protein-ligand interaction prediction. We evaluate different types of sequence-based methods for each task including traditional feature engineering approaches, different sequence encoding methods as well as large-scale pre-trained protein language models. In addition, we also investigate the performance of these methods under the multi-task learning setting. Experimental results show that large-scale pre-trained protein language models achieve the best performance for most individual tasks, and jointly training multiple tasks further boosts the performance. The datasets and source codes of this benchmark are all available at https://github.com/DeepGraphLearning/PEER_Benchmark

Large language models (LLMs) have shown exceptional performance and vast potential across diverse tasks. However, the deployment of LLMs with high performance in low-resource environments has garnered significant attention in the industry. When GPU hardware resources are limited, we can explore alternative options on CPUs. To mitigate the financial burden and alleviate constraints imposed by hardware resources, optimizing inference performance is necessary. In this paper, we introduce an easily deployable inference performance optimization solution aimed at accelerating LLMs on CPUs. In this solution, we implement an effective way to reduce the KV cache size while ensuring precision. We propose a distributed inference optimization approach and implement it based on oneAPI Collective Communications Library. Furthermore, we propose optimization approaches for LLMs on CPU, and conduct tailored optimizations for the most commonly used models. The code is open-sourced at https://github.com/intel/xFasterTransformer.

We present FastRP, a scalable and performant algorithm for learning distributed node representations in a graph. FastRP is over 4,000 times faster than state-of-the-art methods such as DeepWalk and node2vec, while achieving comparable or even better performance as evaluated on several real-world networks on various downstream tasks. We observe that most network embedding methods consist of two components: construct a node similarity matrix and then apply dimension reduction techniques to this matrix. We show that the success of these methods should be attributed to the proper construction of this similarity matrix, rather than the dimension reduction method employed. FastRP is proposed as a scalable algorithm for network embeddings. Two key features of FastRP are: 1) it explicitly constructs a node similarity matrix that captures transitive relationships in a graph and normalizes matrix entries based on node degrees; 2) it utilizes very sparse random projection, which is a scalable optimization-free method for dimension reduction. An extra benefit from combining these two design choices is that it allows the iterative computation of node embeddings so that the similarity matrix need not be explicitly constructed, which further speeds up FastRP. FastRP is also advantageous for its ease of implementation, parallelization and hyperparameter tuning. The source code is available at https://github.com/GTmac/FastRP.

Decoding for many NLP tasks requires an effective heuristic algorithm for approximating exact search since the problem of searching the full output space is often intractable, or impractical in many settings. The default algorithm for this job is beam search -- a pruned version of breadth-first search. Quite surprisingly, beam search often returns better results than exact inference due to beneficial search bias for NLP tasks. In this work, we show that the standard implementation of beam search can be made up to 10x faster in practice. Our method assumes that the scoring function is monotonic in the sequence length, which allows us to safely prune hypotheses that cannot be in the final set of hypotheses early on. We devise effective monotonic approximations to popular nonmonontic scoring functions, including length normalization and mutual information decoding. Lastly, we propose a memory-reduced variant of Best-First Beam Search, which has a similar beneficial search bias in terms of downstream performance, but runs in a fraction of the time.

In recent years, large language models (LLMs) have achieved state-of-the-art results in various biological sequence analysis tasks, such as sequence classification, structure prediction, and function prediction. Similar to advancements in AI for other scientific fields, deeper research into biological LLMs has begun to focus on using these models to rediscover important existing biological laws or uncover entirely new patterns in biological sequences.This study leverages GPT-like LLMs to utilize language transfer capabilities to rediscover the genetic code rules of the central dogma. In our experimental design, we transformed the central dogma into a binary classification problem of aligning DNA sequences with protein sequences, where positive examples are matching DNA and protein sequences, and negative examples are non-matching pairs.We first trained a GPT-2 model from scratch using a dataset comprising protein sequences, DNA sequences, and sequences from languages such as English and Chinese. Subsequently, we fine-tuned the model using the English similarity judgment dataset from PAWS-X. When tested on a dataset for DNA and protein sequence alignment judgment, the fine-tuned model achieved a classification accuracy of 76%. The study also analyzed factors contributing to this zero-shot capability, including model training stability and types of training data.This research demonstrates that LLMs can, through the transfer of natural language capabilities and solely relying on the analysis of sequences themselves, rediscover the central dogma without prior knowledge of it. This study opens a new door for AI-driven biological research.

Language models are trained mainly on massive text data from the Internet, and it becomes increasingly important to understand this data source. Exact-match search engines enable searching in large text corpora -- counting string appearances and retrieving the enclosing documents -- yet the high storage overhead hinders their application on Internet-scale data. We present Infini-gram mini, an efficient and scalable system that can make petabyte-level text corpora searchable. Based on the FM-index data structure (Ferragina and Manzini, 2000), which simultaneously indexes and compresses text, our system creates indexes with size only 44% of the corpus. Infini-gram mini greatly improves upon the best existing implementation of FM-index in terms of indexing speed (18times) and memory use during both indexing (3.2times reduction) and querying (down to a negligible amount). We index 46TB of Internet text in 50 days with a single 128-core CPU node (or 19 hours if using 75 such nodes). We show one important use case of Infini-gram mini in a large-scale analysis of benchmark contamination. We find several core LM evaluation benchmarks to be heavily contaminated in Internet crawls (up to 40% in SQuAD), which could lead to overestimating the capabilities of language models if trained on such data. We host a benchmark contamination bulletin to share the contamination rate of many core and community-contributed benchmarks. We also release a web interface and an API endpoint to serve general search queries on Infini-gram mini indexes.

The field of bioinformatics has seen significant progress, making the cross-modal text-molecule retrieval task increasingly vital. This task focuses on accurately retrieving molecule structures based on textual descriptions, by effectively aligning textual descriptions and molecules to assist researchers in identifying suitable molecular candidates. However, many existing approaches overlook the details inherent in molecule sub-structures. In this work, we introduce the Optimal TRansport-based Multi-grained Alignments model (ORMA), a novel approach that facilitates multi-grained alignments between textual descriptions and molecules. Our model features a text encoder and a molecule encoder. The text encoder processes textual descriptions to generate both token-level and sentence-level representations, while molecules are modeled as hierarchical heterogeneous graphs, encompassing atom, motif, and molecule nodes to extract representations at these three levels. A key innovation in ORMA is the application of Optimal Transport (OT) to align tokens with motifs, creating multi-token representations that integrate multiple token alignments with their corresponding motifs. Additionally, we employ contrastive learning to refine cross-modal alignments at three distinct scales: token-atom, multitoken-motif, and sentence-molecule, ensuring that the similarities between correctly matched text-molecule pairs are maximized while those of unmatched pairs are minimized. To our knowledge, this is the first attempt to explore alignments at both the motif and multi-token levels. Experimental results on the ChEBI-20 and PCdes datasets demonstrate that ORMA significantly outperforms existing state-of-the-art (SOTA) models.

DNA sequence alignment involves assigning short DNA reads to the most probable locations on an extensive reference genome. This process is crucial for various genomic analyses, including variant calling, transcriptomics, and epigenomics. Conventional methods, refined over decades, tackle this challenge in 2 steps: genome indexing followed by efficient search to locate likely positions for given reads. Building on the success of Large Language Models in encoding text into embeddings, where the distance metric captures semantic similarity, recent efforts have explored whether the same Transformer architecture can produce embeddings for DNA sequences. Such models have shown early promise in classifying short DNA sequences, such as detecting coding/non-coding regions, and enhancer, promoter sequences. However, performance at sequence classification tasks does not translate to sequence alignment, where it is necessary to search across the genome to align each read, a significantly longer-range task. We bridge this gap by framing the Sequence Alignment task for Transformer models as an "Embed-Search-Align" task. In this framework, a novel Reference-Free DNA Embedding model generates embeddings of reads and reference fragments, which are projected into a shared vector space where the read-fragment distance is used as a surrogate for alignment. Technical contributions include: (1) Contrastive loss for self-supervised training of DNA sequence representations, facilitating rich reference-free, sequence-level embeddings, and (2) a DNA vector store to enable search across fragments on a global scale. DNA-ESA is 99% accurate when aligning 250-length reads onto a human genome (3gb), rivaling conventional methods such as Bowtie and BWA-Mem. DNA-ESA exceeds the performance of 6 Transformer model baselines such as Nucleotide Transformer, Hyena-DNA, and shows task transfer across chromosomes and species.

Most methods for Personalized PageRank (PPR) precompute and store all accurate PPR vectors, and at query time, return the ones of interest directly. However, the storage and computation of all accurate PPR vectors can be prohibitive for large graphs, especially in caching them in memory for real-time online querying. In this paper, we propose a distributed framework that strikes a better balance between offline indexing and online querying. The offline indexing attains a fingerprint of the PPR vector of each vertex by performing billions of "short" random walks in parallel across a cluster of machines. We prove that our indexing method has an exponential convergence, achieving the same precision with previous methods using a much smaller number of random walks. At query time, the new PPR vector is composed by a linear combination of related fingerprints, in a highly efficient vertex-centric decomposition manner. Interestingly, the resulting PPR vector is much more accurate than its offline counterpart because it actually uses more random walks in its estimation. More importantly, we show that such decomposition for a batch of queries can be very efficiently processed using a shared decomposition. Our implementation, PowerWalk, takes advantage of advanced distributed graph engines and it outperforms the state-of-the-art algorithms by orders of magnitude. Particularly, it responses to tens of thousands of queries on graphs with billions of edges in just a few seconds.

In recent years, protein-text models have gained significant attention for their potential in protein generation and understanding. Current approaches focus on integrating protein-related knowledge into large language models through continued pretraining and multi-modal alignment, enabling simultaneous comprehension of textual descriptions and protein sequences. Through a thorough analysis of existing model architectures and text-based protein understanding benchmarks, we identify significant data leakage issues present in current benchmarks. Moreover, conventional metrics derived from natural language processing fail to accurately assess the model's performance in this domain. To address these limitations, we reorganize existing datasets and introduce a novel evaluation framework based on biological entities. Motivated by our observation, we propose a retrieval-enhanced method, which significantly outperforms fine-tuned LLMs for protein-to-text generation and shows accuracy and efficiency in training-free scenarios. Our code and data can be seen at https://github.com/IDEA-XL/RAPM.

This work introduces DADAO: the first decentralized, accelerated, asynchronous, primal, first-order algorithm to minimize a sum of L-smooth and mu-strongly convex functions distributed over a given network of size n. Our key insight is based on modeling the local gradient updates and gossip communication procedures with separate independent Poisson Point Processes. This allows us to decouple the computation and communication steps, which can be run in parallel, while making the whole approach completely asynchronous, leading to communication acceleration compared to synchronous approaches. Our new method employs primal gradients and does not use a multi-consensus inner loop nor other ad-hoc mechanisms such as Error Feedback, Gradient Tracking, or a Proximal operator. By relating the inverse of the smallest positive eigenvalue of the Laplacian matrix chi_1 and the maximal resistance chi_2leq chi_1 of the graph to a sufficient minimal communication rate between the nodes of the network, we show that our algorithm requires O(nfrac{L{mu}}log(1{epsilon})) local gradients and only O(nchi_1chi_2frac{L{mu}}log(1{epsilon})) communications to reach a precision epsilon, up to logarithmic terms. Thus, we simultaneously obtain an accelerated rate for both computations and communications, leading to an improvement over state-of-the-art works, our simulations further validating the strength of our relatively unconstrained method. We also propose a SDP relaxation to find the optimal gossip rate of each edge minimizing the total number of communications for a given graph, resulting in faster convergence compared to standard approaches relying on uniform communication weights. Our source code is released on a public repository.

Conditional neural text generation models generate high-quality outputs, but often concentrate around a mode when what we really want is a diverse set of options. We present a search algorithm to construct lattices encoding a massive number of generation options. First, we restructure decoding as a best-first search, which explores the space differently than beam search and improves efficiency by avoiding pruning paths. Second, we revisit the idea of hypothesis recombination: we can identify pairs of similar generation candidates during search and merge them as an approximation. On both summarization and machine translation, we show that our algorithm encodes thousands of diverse options that remain grammatical and high-quality into one lattice. This algorithm provides a foundation for building downstream generation applications on top of massive-scale diverse outputs.

Accelerating the inference of large language models (LLMs) is an important challenge in artificial intelligence. This paper introduces distributed speculative inference (DSI), a novel distributed inference algorithm that is provably faster than speculative inference (SI) [leviathan2023fast, chen2023accelerating, miao2023specinfer] and traditional autoregressive inference (non-SI). Like other SI algorithms, DSI works on frozen LLMs, requiring no training or architectural modifications, and it preserves the target distribution. Prior studies on SI have demonstrated empirical speedups (compared to non-SI) but require a fast and accurate drafter LLM. In practice, off-the-shelf LLMs often do not have matching drafters that are sufficiently fast and accurate. We show a gap: SI gets slower than non-SI when using slower or less accurate drafters. We close this gap by proving that DSI is faster than both SI and non-SI given any drafters. By orchestrating multiple instances of the target and drafters, DSI is not only faster than SI but also supports LLMs that cannot be accelerated with SI. Our simulations show speedups of off-the-shelf LLMs in realistic settings: DSI is 1.29-1.92x faster than SI.

Recent studies in DNA sequence classification have leveraged sophisticated machine learning techniques, achieving notable accuracy in categorizing complex genomic data. Among these, methods such as k-mer counting have proven effective in distinguishing sequences from varied species like chimpanzees, dogs, and humans, becoming a staple in contemporary genomic research. However, these approaches often demand extensive computational resources, posing a challenge in terms of scalability and efficiency. Addressing this issue, our study introduces a novel adaptation of Jiang et al.'s compressor-based, parameter-free classification method, specifically tailored for DNA sequence analysis. This innovative approach utilizes a variety of compression algorithms, such as Gzip, Brotli, and LZMA, to efficiently process and classify genomic sequences. Not only does this method align with the current state-of-the-art in terms of accuracy, but it also offers a more resource-efficient alternative to traditional machine learning methods. Our comprehensive evaluation demonstrates the proposed method's effectiveness in accurately classifying DNA sequences from multiple species. We present a detailed analysis of the performance of each algorithm used, highlighting the strengths and limitations of our approach in various genomic contexts. Furthermore, we discuss the broader implications of our findings for bioinformatics, particularly in genomic data processing and analysis. The results of our study pave the way for more efficient and scalable DNA sequence classification methods, offering significant potential for advancements in genomic research and applications.

Vector similarity search presents significant challenges in terms of scalability for large and high-dimensional datasets, as well as in providing native support for hybrid queries. Serverless computing and cloud functions offer attractive benefits such as elasticity and cost-effectiveness, but are difficult to apply to data-intensive workloads. Jointly addressing these two main challenges, we present SQUASH, the first fully serverless vector search solution with rich support for hybrid queries. It features OSQ, an optimized and highly parallelizable quantization-based approach for vectors and attributes. Its segment-based storage mechanism enables significant compression in resource-constrained settings and offers efficient dimensional extraction operations. SQUASH performs a single distributed pass to guarantee the return of sufficiently many vectors satisfying the filter predicate, achieving high accuracy and avoiding redundant computation for vectors which fail the predicate. A multi-level search workflow is introduced to prune most vectors early to minimize the load on Function-as-a-Service (FaaS) instances. SQUASH is designed to identify and utilize retention of relevant data in re-used runtime containers, which eliminates redundant I/O and reduces costs. Finally, we demonstrate a new tree-based method for rapid FaaS invocation, enabling the bi-directional flow of data via request/response payloads. Experiments comparing SQUASH with state-of-the-art serverless vector search solutions and server-based baselines on vector search benchmarks confirm significant performance improvements at a lower cost.

This paper introduces PhyloLM, a method adapting phylogenetic algorithms to Large Language Models (LLMs) to explore whether and how they relate to each other and to predict their performance characteristics. Our method calculates a phylogenetic distance metrics based on the similarity of LLMs' output. The resulting metric is then used to construct dendrograms, which satisfactorily capture known relationships across a set of 111 open-source and 45 closed models. Furthermore, our phylogenetic distance predicts performance in standard benchmarks, thus demonstrating its functional validity and paving the way for a time and cost-effective estimation of LLM capabilities. To sum up, by translating population genetic concepts to machine learning, we propose and validate a tool to evaluate LLM development, relationships and capabilities, even in the absence of transparent training information.

The genome sequence contains the blueprint for governing cellular processes. While the availability of genomes has vastly increased over the last decades, experimental annotation of the various functional, non-coding and regulatory elements encoded in the DNA sequence remains both expensive and challenging. This has sparked interest in unsupervised language modeling of genomic DNA, a paradigm that has seen great success for protein sequence data. Although various DNA language models have been proposed, evaluation tasks often differ between individual works, and might not fully recapitulate the fundamental challenges of genome annotation, including the length, scale and sparsity of the data. In this study, we introduce BEND, a Benchmark for DNA language models, featuring a collection of realistic and biologically meaningful downstream tasks defined on the human genome. We find that embeddings from current DNA LMs can approach performance of expert methods on some tasks, but only capture limited information about long-range features. BEND is available at https://github.com/frederikkemarin/BEND.

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses and designing novel biotherapeutic proteins. Deep generative models of protein sequences trained on multiple sequence alignments have been the most successful approaches so far to address these tasks. The performance of these methods is however contingent on the availability of sufficiently deep and diverse alignments for reliable training. Their potential scope is thus limited by the fact many protein families are hard, if not impossible, to align. Large language models trained on massive quantities of non-aligned protein sequences from diverse families address these problems and show potential to eventually bridge the performance gap. We introduce Tranception, a novel transformer architecture leveraging autoregressive predictions and retrieval of homologous sequences at inference to achieve state-of-the-art fitness prediction performance. Given its markedly higher performance on multiple mutants, robustness to shallow alignments and ability to score indels, our approach offers significant gain of scope over existing approaches. To enable more rigorous model testing across a broader range of protein families, we develop ProteinGym -- an extensive set of multiplexed assays of variant effects, substantially increasing both the number and diversity of assays compared to existing benchmarks.

While scaling training compute has led to remarkable improvements in large language models (LLMs), scaling inference compute has not yet yielded analogous gains. We hypothesize that a core missing component is a lack of diverse LLM outputs, leading to inefficient search due to models repeatedly sampling highly similar, yet incorrect generations. We empirically demonstrate that this lack of diversity can be mitigated by searching over candidate plans for solving a problem in natural language. Based on this insight, we propose PLANSEARCH, a novel search algorithm which shows strong results across HumanEval+, MBPP+, and LiveCodeBench (a contamination-free benchmark for competitive coding). PLANSEARCH generates a diverse set of observations about the problem and then uses these observations to construct plans for solving the problem. By searching over plans in natural language rather than directly over code solutions, PLANSEARCH explores a significantly more diverse range of potential solutions compared to baseline search methods. Using PLANSEARCH on top of Claude 3.5 Sonnet achieves a state-of-the-art pass@200 of 77.0% on LiveCodeBench, outperforming both the best score achieved without search (pass@1 = 41.4%) and using standard repeated sampling (pass@200 = 60.6%). Finally, we show that, across all models, search algorithms, and benchmarks analyzed, we can accurately predict performance gains due to search as a direct function of the diversity over generated ideas.

Learned sparse text embeddings have gained popularity due to their effectiveness in top-k retrieval and inherent interpretability. Their distributional idiosyncrasies, however, have long hindered their use in real-world retrieval systems. That changed with the recent development of approximate algorithms that leverage the distributional properties of sparse embeddings to speed up retrieval. Nonetheless, in much of the existing literature, evaluation has been limited to datasets with only a few million documents such as MSMARCO. It remains unclear how these systems behave on much larger datasets and what challenges lurk in larger scales. To bridge that gap, we investigate the behavior of state-of-the-art retrieval algorithms on massive datasets. We compare and contrast the recently-proposed Seismic and graph-based solutions adapted from dense retrieval. We extensively evaluate Splade embeddings of 138M passages from MsMarco-v2 and report indexing time and other efficiency and effectiveness metrics.

Decoding the linguistic intricacies of the genome is a crucial problem in biology, and pre-trained foundational models such as DNABERT and Nucleotide Transformer have made significant strides in this area. Existing works have largely hinged on k-mer, fixed-length permutations of A, T, C, and G, as the token of the genome language due to its simplicity. However, we argue that the computation and sample inefficiencies introduced by k-mer tokenization are primary obstacles in developing large genome foundational models. We provide conceptual and empirical insights into genome tokenization, building on which we propose to replace k-mer tokenization with Byte Pair Encoding (BPE), a statistics-based data compression algorithm that constructs tokens by iteratively merging the most frequent co-occurring genome segment in the corpus. We demonstrate that BPE not only overcomes the limitations of k-mer tokenization but also benefits from the computational efficiency of non-overlapping tokenization. Based on these insights, we introduce DNABERT-2, a refined genome foundation model that adapts an efficient tokenizer and employs multiple strategies to overcome input length constraints, reduce time and memory expenditure, and enhance model capability. Furthermore, we identify the absence of a comprehensive and standardized benchmark for genome understanding as another significant impediment to fair comparative analysis. In response, we propose the Genome Understanding Evaluation (GUE), a comprehensive multi-species genome classification dataset that amalgamates 28 distinct datasets across 7 tasks, with input lengths ranging from 70 to 1000. Through comprehensive experiments on the GUE benchmark, we demonstrate that DNABERT-2 achieves comparable performance to the state-of-the-art model with 21 times fewer parameters and approximately 56 times less GPU time in pre-training.

Ranking algorithms in traditional search engines are powered by enormous training data sets that are meticulously engineered and curated by a centralized entity. Decentralized peer-to-peer (p2p) networks such as torrenting applications and Web3 protocols deliberately eschew centralized databases and computational architectures when designing services and features. As such, robust search-and-rank algorithms designed for such domains must be engineered specifically for decentralized networks, and must be lightweight enough to operate on consumer-grade personal devices such as a smartphone or laptop computer. We introduce G-Rank, an unsupervised ranking algorithm designed exclusively for decentralized networks. We demonstrate that accurate, relevant ranking results can be achieved in fully decentralized networks without any centralized data aggregation, feature engineering, or model training. Furthermore, we show that such results are obtainable with minimal data preprocessing and computational overhead, and can still return highly relevant results even when a user's device is disconnected from the network. G-Rank is highly modular in design, is not limited to categorical data, and can be implemented in a variety of domains with minimal modification. The results herein show that unsupervised ranking models designed for decentralized p2p networks are not only viable, but worthy of further research.

Genomic language models (gLMs) have shown mostly modest success in identifying evolutionarily constrained elements in mammalian genomes. To address this issue, we introduce a novel framework for training gLMs that explicitly models nucleotide evolution on phylogenetic trees using multispecies whole-genome alignments. Our approach integrates an alignment into the loss function during training but does not require it for making predictions, thereby enhancing the model's applicability. We applied this framework to train PhyloGPN, a model that excels at predicting functionally disruptive variants from a single sequence alone and demonstrates strong transfer learning capabilities.

English. This document aims to study the best algorithms to verify the belonging of a specific document to a related domain by comparing different methods for calculating the distance between two vectors. This study has been made possible with the help of the structures made available by the Apache Spark framework. Starting from the study illustrated in the publication "New frontier of textual classification: Big data and distributed calculus" by Massimiliano Morrelli et al., We wanted to carry out a study on the possible implementation of a solution capable of calculating the Similarity of a sentence using the distributed environment. Italiano. Il presente documento persegue l'obiettivo di studiare gli algoritmi migliori per verificare l'appartenenza di un determinato documento a un relativo dominio tramite un confronto di diversi metodi per il calcolo della distanza fra due vettori. Tale studio \`e stato condotto con l'ausilio delle strutture messe a disposizione dal framework Apache Spark. Partendo dallo studio illustrato nella pubblicazione "Nuova frontiera della classificazione testuale: Big data e calcolo distribuito" di Massimiliano Morrelli et al., si \`e voluto realizzare uno studio sulla possibile implementazione di una soluzione in grado di calcolare la Similarit\`a di una frase sfruttando l'ambiente distribuito.

Predicting which proteins interact together from amino-acid sequences is an important task. We develop a method to pair interacting protein sequences which leverages the power of protein language models trained on multiple sequence alignments, such as MSA Transformer and the EvoFormer module of AlphaFold. We formulate the problem of pairing interacting partners among the paralogs of two protein families in a differentiable way. We introduce a method called DiffPALM that solves it by exploiting the ability of MSA Transformer to fill in masked amino acids in multiple sequence alignments using the surrounding context. MSA Transformer encodes coevolution between functionally or structurally coupled amino acids. We show that it captures inter-chain coevolution, while it was trained on single-chain data, which means that it can be used out-of-distribution. Relying on MSA Transformer without fine-tuning, DiffPALM outperforms existing coevolution-based pairing methods on difficult benchmarks of shallow multiple sequence alignments extracted from ubiquitous prokaryotic protein datasets. It also outperforms an alternative method based on a state-of-the-art protein language model trained on single sequences. Paired alignments of interacting protein sequences are a crucial ingredient of supervised deep learning methods to predict the three-dimensional structure of protein complexes. DiffPALM substantially improves the structure prediction of some eukaryotic protein complexes by AlphaFold-Multimer, without significantly deteriorating any of those we tested. It also achieves competitive performance with using orthology-based pairing.

The rapid expansion of genomic sequence data calls for new methods to achieve robust sequence representations. Existing techniques often neglect intricate structural details, emphasizing mainly contextual information. To address this, we developed k-mer embeddings that merge contextual and structural string information by enhancing De Bruijn graphs with structural similarity connections. Subsequently, we crafted a self-supervised method based on Contrastive Learning that employs a heterogeneous Graph Convolutional Network encoder and constructs positive pairs based on node similarities. Our embeddings consistently outperform prior techniques for Edit Distance Approximation and Closest String Retrieval tasks.

We present Spider, a large-scale, complex and cross-domain semantic parsing and text-to-SQL dataset annotated by 11 college students. It consists of 10,181 questions and 5,693 unique complex SQL queries on 200 databases with multiple tables, covering 138 different domains. We define a new complex and cross-domain semantic parsing and text-to-SQL task where different complex SQL queries and databases appear in train and test sets. In this way, the task requires the model to generalize well to both new SQL queries and new database schemas. Spider is distinct from most of the previous semantic parsing tasks because they all use a single database and the exact same programs in the train set and the test set. We experiment with various state-of-the-art models and the best model achieves only 12.4% exact matching accuracy on a database split setting. This shows that Spider presents a strong challenge for future research. Our dataset and task are publicly available at https://yale-lily.github.io/spider

As opposed to scaling-up protein language models (PLMs), we seek improving performance via protein-specific optimization. Although the proportionality between the language model size and the richness of its learned representations is validated, we prioritize accessibility and pursue a path of data-efficient, cost-reduced, and knowledge-guided optimization. Through over twenty experiments ranging from masking, architecture, and pre-training data, we derive insights from protein-specific experimentation into building a model that interprets the language of life, optimally. We present Ankh, the first general-purpose PLM trained on Google's TPU-v4 surpassing the state-of-the-art performance with fewer parameters (<10% for pre-training, <7% for inference, and <30% for the embedding dimension). We provide a representative range of structure and function benchmarks where Ankh excels. We further provide a protein variant generation analysis on High-N and One-N input data scales where Ankh succeeds in learning protein evolutionary conservation-mutation trends and introducing functional diversity while retaining key structural-functional characteristics. We dedicate our work to promoting accessibility to research innovation via attainable resources.

Large language models (LLMs) have demonstrated remarkable capabilities across various domains but remain susceptible to hallucinations and inconsistencies, limiting their reliability. Retrieval-augmented generation (RAG) mitigates these issues by grounding model responses in external knowledge sources. Existing RAG workflows often leverage a single vector database, which is impractical in the common setting where information is distributed across multiple repositories. We introduce RAGRoute, a novel mechanism for federated RAG search. RAGRoute dynamically selects relevant data sources at query time using a lightweight neural network classifier. By not querying every data source, this approach significantly reduces query overhead, improves retrieval efficiency, and minimizes the retrieval of irrelevant information. We evaluate RAGRoute using the MIRAGE and MMLU benchmarks and demonstrate its effectiveness in retrieving relevant documents while reducing the number of queries. RAGRoute reduces the total number of queries up to 77.5% and communication volume up to 76.2%.

Graph mining workloads aim to extract structural properties of a graph by exploring its subgraph structures. General purpose graph mining systems provide a generic runtime to explore subgraph structures of interest with the help of user-defined functions that guide the overall exploration process. However, the state-of-the-art graph mining systems remain largely oblivious to the shape (or pattern) of the subgraphs that they mine. This causes them to: (a) explore unnecessary subgraphs; (b) perform expensive computations on the explored subgraphs; and, (c) hold intermediate partial subgraphs in memory; all of which affect their overall performance. Furthermore, their programming models are often tied to their underlying exploration strategies, which makes it difficult for domain users to express complex mining tasks. In this paper, we develop Peregrine, a pattern-aware graph mining system that directly explores the subgraphs of interest while avoiding exploration of unnecessary subgraphs, and simultaneously bypassing expensive computations throughout the mining process. We design a pattern-based programming model that treats "graph patterns" as first class constructs and enables Peregrine to extract the semantics of patterns, which it uses to guide its exploration. Our evaluation shows that Peregrine outperforms state-of-the-art distributed and single machine graph mining systems, and scales to complex mining tasks on larger graphs, while retaining simplicity and expressivity with its "pattern-first" programming approach.

Loopy Belief Propagation (LBP) is a widely used approximate inference algorithm in probabilistic graphical models, with applications in computer vision, error correction codes, protein folding, program analysis, etc. However, LBP faces significant computational challenges when applied to large-scale program analysis. While GPU (Graphics Processing Unit) parallel computing provides a promising solution, existing approaches lack support for flexible update strategies and have yet to integrate logical constraints with GPU acceleration, leading to suboptimal practical performance. This paper presents a GPU-accelerated LBP algorithm for program analysis. To support the diverse update strategies required by users, we propose a unified representation for specifying arbitrary user-defined update strategies, along with a dependency analysis algorithm. Furthermore, building on previous work that leverages the local structure of Horn clauses to simplify message passing, we group messages to minimize warp divergence and better utilize GPU resources. Experimental results on datarace analysis over eight real-world Java programs show that our approach achieves an average speedup of 2.14times over the state-of-the-art sequential approach and 5.56times over the state-of-the-art GPU-based approach, while maintaining high accuracy.

In modern machine learning problems we deal with datasets that are either distributed by nature or potentially large for which distributing the computations is usually a standard way to proceed, since centralized algorithms are in general ineffective. We propose a distributed learning approach for mixtures of experts (MoE) models with an aggregation strategy to construct a reduction estimator from local estimators fitted parallelly to distributed subsets of the data. The aggregation is based on an optimal minimization of an expected transportation divergence between the large MoE composed of local estimators and the unknown desired MoE model. We show that the provided reduction estimator is consistent as soon as the local estimators to be aggregated are consistent, and its construction is performed by a proposed majorization-minimization (MM) algorithm that is computationally effective. We study the statistical and numerical properties for the proposed reduction estimator on experiments that demonstrate its performance compared to namely the global estimator constructed in a centralized way from the full dataset. For some situations, the computation time is more than ten times faster, for a comparable performance. Our source codes are publicly available on Github.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not hold for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains such as biology that require the use of Jaccard, Gower, or more complex distances. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm to achieve an O(k)-fold speedup in the second SWAP phase of the algorithm, but will still find the same results as the original PAM algorithm. If we slightly relax the choice of swaps performed (at comparable quality), we can further accelerate the algorithm by performing up to k swaps in each iteration. With the substantially faster SWAP, we can now also explore alternative strategies for choosing the initial medoids. We also show how the CLARA and CLARANS algorithms benefit from these modifications. It can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100, we observed a 200-fold speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets as long as we can afford to compute a distance matrix, and in particular to higher k (at k=2, the new SWAP was only 1.5 times faster, as the speedup is expected to increase with k).

In large language models like the Generative Pre-trained Transformer, the Mixture of Experts paradigm has emerged as a powerful technique for enhancing model expressiveness and accuracy. However, deploying GPT MoE models for parallel inference on distributed systems presents significant challenges, primarily due to the extensive Alltoall communication required for expert routing and aggregation. This communication bottleneck exacerbates the already complex computational landscape, hindering the efficient utilization of high-performance computing resources. In this paper, we propose a lightweight optimization technique called ExFlow, to largely accelerate the inference of these MoE models. We take a new perspective on alleviating the communication overhead by exploiting the inter-layer expert affinity. Unlike previous methods, our solution can be directly applied to pre-trained MoE models without any fine-tuning or accuracy degradation. By proposing a context-coherent expert parallelism on distributed systems, our design only uses one Alltoall communication to deliver the same functionality while previous methods all require two Alltoalls. By carefully examining the conditional probability in tokens' routing across multiple layers, we proved that pre-trained GPT MoE models implicitly exhibit a strong inter-layer expert affinity. We then design an efficient integer programming model to capture such features and show that by properly placing the experts on corresponding GPUs, we can reduce up to 67% cross-GPU routing latency. Our solution beats the cutting-edge MoE implementations with experts from 8 to 64, with up to 2.2x improvement in inference throughput. We further provide a detailed study of how the model implicitly acquires this expert affinity at the very early training stage and how this affinity evolves and stabilizes during training.

The widespread applicability and increasing omnipresence of LLMs have instigated a need to align LLM responses to user and stakeholder preferences. Many preference optimization approaches have been proposed that fine-tune LLM parameters to achieve good alignment. However, such parameter tuning is known to interfere with model performance on many tasks. Moreover, keeping up with shifting user preferences is tricky in such a situation. Decoding-time alignment with reward model guidance solves these issues at the cost of increased inference time. However, most of such methods fail to strike the right balance between exploration and exploitation of reward -- often due to the conflated formulation of these two aspects - to give well-aligned responses. To remedy this we decouple these two aspects and implement them in an evolutionary fashion: exploration is enforced by decoding from mutated instructions and exploitation is represented as the periodic replacement of poorly-rewarded generations with well-rewarded ones. Empirical evidences indicate that this strategy outperforms many preference optimization and decode-time alignment approaches on two widely accepted alignment benchmarks AlpacaEval 2 and MT-Bench. Our implementation will be available at: https://darwin-alignment.github.io.

Recently, there has been a significant upsurge of interest in leveraging large language models (LLMs) to assist scientific discovery. However, most LLMs only focus on general science, while they lack domain-specific knowledge, such as chemical molecules and amino acid sequences. To bridge these gaps, we introduce SciDFM, a mixture-of-experts LLM, which is trained from scratch and is able to conduct college-level scientific reasoning and understand molecules and amino acid sequences. We collect a large-scale training corpus containing numerous scientific papers and books from different disciplines as well as data from domain-specific databases. We further fine-tune the pre-trained model on lots of instruction data to improve performances on downstream benchmarks. From experiment results, we show that SciDFM achieves strong performance on general scientific benchmarks such as SciEval and SciQ, and it reaches a SOTA performance on domain-specific benchmarks among models of similar size. We further analyze the expert layers and show that the results of expert selection vary with data from different disciplines. To benefit the broader research community, we open-source SciDFM at https://huggingface.co/OpenDFM/SciDFM-MoE-A5.6B-v1.0.

Training large language models (LLMs) with increasingly long and varying sequence lengths introduces severe load imbalance challenges in large-scale data-parallel training. Recent frameworks attempt to mitigate these issues through data reorganization or hybrid parallel strategies. However, they often overlook how computational and communication costs scale with sequence length, resulting in suboptimal performance. We identify three critical challenges: (1) varying computation-to-communication ratios across sequences of different lengths in distributed attention, (2) mismatch between static NIC-GPU affinity and dynamic parallel workloads, and (3) distinct optimal partitioning strategies required for quadratic attention versus linear components. To address these challenges, we present Zeppelin, a novel training system that integrates three key techniques: (1) a hierarchical sequence partitioning method for the attention module that reduces communication overhead and balances computation, supported by an efficient attention engine that applies divergent parallel strategies; (2) a routing layer that orchestrates inter-node transfers to fully utilize NIC bandwidth; and (3) a remapping layer that transforms sequence layouts between attention and linear modules, ensuring high computational efficiency across both. Comprehensive evaluations across diverse configurations show that Zeppelin delivers an average 2.80x speedup over state-of-the-art methods.

We introduce ShinkaEvolve: a new open-source framework leveraging large language models (LLMs) to advance scientific discovery with state-of-the-art performance and unprecedented efficiency. Recent advances in scaling inference time compute of LLMs have enabled significant progress in generalized scientific discovery. These approaches rely on evolutionary agentic harnesses that leverage LLMs as mutation operators to generate candidate solutions. However, current code evolution methods suffer from critical limitations: they are sample inefficient, requiring thousands of samples to identify effective solutions, and remain closed-source, hindering broad adoption and extension. ShinkaEvolve addresses these limitations, introducing three key innovations: a parent sampling technique balancing exploration and exploitation, code novelty rejection-sampling for efficient search space exploration, and a bandit-based LLM ensemble selection strategy. We evaluate ShinkaEvolve across diverse tasks, demonstrating consistent improvements in sample efficiency and solution quality. ShinkaEvolve discovers a new state-of-the-art circle packing solution using only 150 samples, designs high-performing agentic harnesses for AIME mathematical reasoning tasks, identifies improvements to ALE-Bench competitive programming solutions, and discovers novel mixture-of-expert load balancing loss functions that illuminate the space of optimization strategies. Our results demonstrate that ShinkaEvolve achieves broad applicability with exceptional sample efficiency. By providing open-source accessibility and cost-efficiency, this work democratizes open-ended discovery across diverse computational problems.

Large Language Models (LLMs) and LLM-based agents show great promise in accelerating scientific research. Existing benchmarks for measuring this potential and guiding future development continue to evolve from pure recall and rote knowledge tasks, towards more practical work such as literature review and experimental planning. Bioinformatics is a domain where fully autonomous AI-driven discovery may be near, but no extensive benchmarks for measuring progress have been introduced to date. We therefore present the Bioinformatics Benchmark (BixBench), a dataset comprising over 50 real-world scenarios of practical biological data analysis with nearly 300 associated open-answer questions designed to measure the ability of LLM-based agents to explore biological datasets, perform long, multi-step analytical trajectories, and interpret the nuanced results of those analyses. We evaluate the performance of two frontier LLMs (GPT-4o and Claude 3.5 Sonnet) using a custom agent framework we open source. We find that even the latest frontier models only achieve 17% accuracy in the open-answer regime, and no better than random in a multiple-choice setting. By exposing the current limitations of frontier models, we hope BixBench can spur the development of agents capable of conducting rigorous bioinformatic analysis and accelerate scientific discovery.

We introduce and train distributed neural architectures (DNA) in vision and language domains. DNAs are initialized with a proto-architecture that consists of (transformer, MLP, attention, etc.) modules and routers. Any token (or patch) can traverse any series of modules in any order. DNAs are a natural generalization of the sparse methods such as Mixture-of-Experts, Mixture-of-Depths, parameter sharing, etc. Computation and communication patterns of DNA modules are learnt end-to-end during training and depend on the content and context of each token (or patch). These patterns can be shaped by further requirements added to the optimization objective such as compute/memory efficiency or load balancing. We empirically show that (i) trained DNAs are competitive with the dense baselines in both domains and (ii) compute efficiency/parameter sharing can be learnt from data. Next, we analyze the emergent connectivity and computation patterns in the trained DNAs. We find that the paths that tokens take through the models are themselves distributed according to a power-law. We show that some paths (or, equivalently, groups of modules) show emergent specialization. Finally, we demonstrate that models learn to allocate compute and active parameters in an interpretable way.

Inspired by the success of unsupervised pre-training paradigms, researchers have applied these approaches to DNA pre-training. However, we argue that these approaches alone yield suboptimal results because pure DNA sequences lack sufficient information, since their functions are regulated by genomic profiles like chromatin accessibility. Here, we demonstrate that supervised training for genomic profile prediction serves as a more effective alternative to pure sequence pre-training. Furthermore, considering the multi-species and multi-profile nature of genomic profile prediction, we introduce our Species-Profile Adaptive Collaborative Experts (SPACE) that leverages Mixture of Experts (MoE) to better capture the relationships between DNA sequences across different species and genomic profiles, thereby learning more effective DNA representations. Through extensive experiments across various tasks, our model achieves state-of-the-art performance, establishing that DNA models trained with supervised genomic profiles serve as powerful DNA representation learners. The code is available at https://github.com/ZhuJiwei111/SPACE.

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that na\"ive linear flow matching on the simplex is insufficient toward this goal since it suffers from discontinuities in the training target and further pathologies. To overcome this, we develop Dirichlet flow matching on the simplex based on mixtures of Dirichlet distributions as probability paths. In this framework, we derive a connection between the mixtures' scores and the flow's vector field that allows for classifier and classifier-free guidance. Further, we provide distilled Dirichlet flow matching, which enables one-step sequence generation with minimal performance hits, resulting in O(L) speedups compared to autoregressive models. On complex DNA sequence generation tasks, we demonstrate superior performance compared to all baselines in distributional metrics and in achieving desired design targets for generated sequences. Finally, we show that our classifier-free guidance approach improves unconditional generation and is effective for generating DNA that satisfies design targets. Code is available at https://github.com/HannesStark/dirichlet-flow-matching.

Classifying genome sequences based on metadata has been an active area of research in comparative genomics for decades with many important applications across the life sciences. Established methods for classifying genomes can be broadly grouped into sequence alignment-based and alignment-free models. Conventional alignment-based models rely on genome similarity measures calculated based on local sequence alignments or consistent ordering among sequences. However, such methods are computationally expensive when dealing with large ensembles of even moderately sized genomes. In contrast, alignment-free (AF) approaches measure genome similarity based on summary statistics in an unsupervised setting and are efficient enough to analyze large datasets. However, both alignment-based and AF methods typically assume fixed scoring rubrics that lack the flexibility to assign varying importance to different parts of the sequences based on prior knowledge. In this study, we integrate AI and network science approaches to develop a comparative genomic analysis framework that addresses these limitations. Our approach, termed the Genome Misclassification Network Analysis (GMNA), simultaneously leverages misclassified instances, a learned scoring rubric, and label information to classify genomes based on associated metadata and better understand potential drivers of misclassification. We evaluate the utility of the GMNA using Naive Bayes and convolutional neural network models, supplemented by additional experiments with transformer-based models, to construct SARS-CoV-2 sampling location classifiers using over 500,000 viral genome sequences and study the resulting network of misclassifications. We demonstrate the global health potential of the GMNA by leveraging the SARS-CoV-2 genome misclassification networks to investigate the role human mobility played in structuring geographic clustering of SARS-CoV-2.

Recent advances in large language models (LLMs) have opened new opportunities for academic literature retrieval. However, existing systems often rely on rigid pipelines and exhibit limited reasoning capabilities. We introduce SPAR, a multi-agent framework that incorporates RefChain-based query decomposition and query evolution to enable more flexible and effective search. To facilitate systematic evaluation, we also construct SPARBench, a challenging benchmark with expert-annotated relevance labels. Experimental results demonstrate that SPAR substantially outperforms strong baselines, achieving up to +56% F1 on AutoScholar and +23% F1 on SPARBench over the best-performing baseline. Together, SPAR and SPARBench provide a scalable, interpretable, and high-performing foundation for advancing research in scholarly retrieval. Code and data will be available at: https://github.com/xiaofengShi/SPAR

We propose ParaSCI, the first large-scale paraphrase dataset in the scientific field, including 33,981 paraphrase pairs from ACL (ParaSCI-ACL) and 316,063 pairs from arXiv (ParaSCI-arXiv). Digging into characteristics and common patterns of scientific papers, we construct this dataset though intra-paper and inter-paper methods, such as collecting citations to the same paper or aggregating definitions by scientific terms. To take advantage of sentences paraphrased partially, we put up PDBERT as a general paraphrase discovering method. The major advantages of paraphrases in ParaSCI lie in the prominent length and textual diversity, which is complementary to existing paraphrase datasets. ParaSCI obtains satisfactory results on human evaluation and downstream tasks, especially long paraphrase generation.

Graph Edit Distance (GED) measures the (dis-)similarity between two given graphs, in terms of the minimum-cost edit sequence that transforms one graph to the other. However, the exact computation of GED is NP-Hard, which has recently motivated the design of neural methods for GED estimation. However, they do not explicitly account for edit operations with different costs. In response, we propose GRAPHEDX, a neural GED estimator that can work with general costs specified for the four edit operations, viz., edge deletion, edge addition, node deletion and node addition. We first present GED as a quadratic assignment problem (QAP) that incorporates these four costs. Then, we represent each graph as a set of node and edge embeddings and use them to design a family of neural set divergence surrogates. We replace the QAP terms corresponding to each operation with their surrogates. Computing such neural set divergence require aligning nodes and edges of the two graphs. We learn these alignments using a Gumbel-Sinkhorn permutation generator, additionally ensuring that the node and edge alignments are consistent with each other. Moreover, these alignments are cognizant of both the presence and absence of edges between node-pairs. Experiments on several datasets, under a variety of edit cost settings, show that GRAPHEDX consistently outperforms state-of-the-art methods and heuristics in terms of prediction error.

This article introduces byteSteady -- a fast model for classification using byte-level n-gram embeddings. byteSteady assumes that each input comes as a sequence of bytes. A representation vector is produced using the averaged embedding vectors of byte-level n-grams, with a pre-defined set of n. The hashing trick is used to reduce the number of embedding vectors. This input representation vector is then fed into a linear classifier. A straightforward application of byteSteady is text classification. We also apply byteSteady to one type of non-language data -- DNA sequences for gene classification. For both problems we achieved competitive classification results against strong baselines, suggesting that byteSteady can be applied to both language and non-language data. Furthermore, we find that simple compression using Huffman coding does not significantly impact the results, which offers an accuracy-speed trade-off previously unexplored in machine learning.

The exponential growth of scientific literature has made it increasingly difficult for researchers to keep up with the literature. In an attempt to alleviate this problem, we propose CASPER, a sparse retrieval model for scientific search that utilizes tokens and keyphrases as representation units (i.e. dimensions in the sparse embedding space), enabling it to represent queries and documents with research concepts and match them at both granular and conceptual levels. To overcome the lack of suitable training data, we propose mining training data by leveraging scholarly references (i.e. signals that capture how research concepts of papers are expressed in different settings), including titles, citation contexts, author-assigned keyphrases, and co-citations. CASPER outperforms strong dense and sparse retrieval baselines on eight scientific retrieval benchmarks. Moreover, we demonstrate that through simple post-processing, CASPER can be effectively used for the keyphrase generation tasks, achieving competitive performance with the established CopyRNN while producing more diverse keyphrases and being nearly four times faster.

The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.

Recent approaches to large language model (LLM) alignment typically require millions of human annotations or rely on external aligned models for synthetic data generation. This paper introduces ALMA: Alignment with Minimal Annotation, demonstrating that effective alignment can be achieved using only 9,000 labeled examples -- less than 1% of conventional approaches. ALMA generates large amounts of high-quality synthetic alignment data through new techniques: diverse prompt synthesis via few-shot learning, diverse response generation with multiple model checkpoints, and judge (reward model) enhancement through score aggregation and self-distillation. Using only a pretrained Llama3 base model, 5,000 SFT examples, and 4,000 judge annotations, ALMA achieves performance close to Llama3-Instruct across diverse alignment benchmarks (e.g., 0.1% difference on AlpacaEval 2.0 score). These results are achieved with a multi-round, self-bootstrapped data synthesis and training recipe that continues to improve for 10 rounds, surpassing the typical 3-round ceiling of previous methods. These results suggest that base models already possess sufficient knowledge for effective alignment, and that synthetic data generation methods can expose it.

Diffusion LLMs have emerged as a promising alternative to conventional autoregressive LLMs, offering significant potential for improved runtime efficiency. However, existing diffusion models lack the ability to provably enforce user-specified formal constraints, such as regular expressions, which makes them unreliable for tasks that require structured outputs, such as fixed-schema JSON generation. Unlike autoregressive models that generate tokens sequentially, diffusion LLMs predict a block of tokens in parallel. This parallelism makes traditional constrained decoding algorithms, which are designed for sequential token prediction, ineffective at preserving the true output distribution. To address this limitation, we propose DINGO, a dynamic programming-based constrained decoding strategy that is both efficient and provably distribution-preserving. DINGO enables sampling of output strings with the highest probability under the model's predicted distribution, while strictly satisfying any user-specified regular expression. On standard symbolic math and JSON generation benchmarks, DINGO achieves up to a 68 percentage point improvement over unconstrained inference

Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks, we propose InfoOT, an information-theoretic extension of optimal transport that maximizes the mutual information between domains while minimizing geometric distances. The resulting objective can still be formulated as a (generalized) optimal transport problem, and can be efficiently solved by projected gradient descent. This formulation yields a new projection method that is robust to outliers and generalizes to unseen samples. Empirically, InfoOT improves the quality of alignments across benchmarks in domain adaptation, cross-domain retrieval, and single-cell alignment.

We pretrain METAGENE-1, a 7-billion-parameter autoregressive transformer model, which we refer to as a metagenomic foundation model, on a novel corpus of diverse metagenomic DNA and RNA sequences comprising over 1.5 trillion base pairs. This dataset is sourced from a large collection of human wastewater samples, processed and sequenced using deep metagenomic (next-generation) sequencing methods. Unlike genomic models that focus on individual genomes or curated sets of specific species, the aim of METAGENE-1 is to capture the full distribution of genomic information present within this wastewater, to aid in tasks relevant to pandemic monitoring and pathogen detection. We carry out byte-pair encoding (BPE) tokenization on our dataset, tailored for metagenomic sequences, and then pretrain our model. In this paper, we first detail the pretraining dataset, tokenization strategy, and model architecture, highlighting the considerations and design choices that enable the effective modeling of metagenomic data. We then show results of pretraining this model on our metagenomic dataset, providing details about our losses, system metrics, and training stability over the course of pretraining. Finally, we demonstrate the performance of METAGENE-1, which achieves state-of-the-art results on a set of genomic benchmarks and new evaluations focused on human-pathogen detection and genomic sequence embedding, showcasing its potential for public health applications in pandemic monitoring, biosurveillance, and early detection of emerging health threats.

Language model training in distributed settings is limited by the communication cost of gradient exchanges. In this short note, we extend recent work from Malladi et al. (2023), using shared randomness to perform distributed fine-tuning with low bandwidth. The method is a natural decentralized extension of memory-efficient Simultaneous Perturbation Stochastic Approximation (SPSA). Each iteration, each machine seeds a Random Number Generator (RNG) to perform local reproducible perturbations on model weights and calculate and exchange scalar projected gradients, which are then used to update each model. By using a (machine, sample) identifier as the random seed, each model can regenerate one another's perturbations. As machines only exchange single-byte projected gradients, this is highly communication efficient. There are also potential privacy benefits, as projected gradients may be calculated on different training data, and models never access the other's data. Our approach not only drastically reduces communication bandwidth requirements but also accommodates dynamic addition or removal of machines during the training process and retains the memory-efficient and inference-only advantages of recent work. We perform proof-of-concept experiments to demonstrate the potential usefulness of this method, building off of rich literature on distributed optimization and memory-efficient training.

The emergence of large-scale Mixture of Experts (MoE) models has marked a significant advancement in artificial intelligence, offering enhanced model capacity and computational efficiency through conditional computation. However, the deployment and inference of these models present substantial challenges in terms of computational resources, latency, and energy efficiency. This comprehensive survey systematically analyzes the current landscape of inference optimization techniques for MoE models across the entire system stack. We first establish a taxonomical framework that categorizes optimization approaches into model-level, system-level, and hardware-level optimizations. At the model level, we examine architectural innovations including efficient expert design, attention mechanisms, various compression techniques such as pruning, quantization, and knowledge distillation, as well as algorithm improvement including dynamic routing strategies and expert merging methods. At the system level, we investigate distributed computing approaches, load balancing mechanisms, and efficient scheduling algorithms that enable scalable deployment. Furthermore, we delve into hardware-specific optimizations and co-design strategies that maximize throughput and energy efficiency. This survey not only provides a structured overview of existing solutions but also identifies key challenges and promising research directions in MoE inference optimization. Our comprehensive analysis serves as a valuable resource for researchers and practitioners working on large-scale deployment of MoE models in resource-constrained environments. To facilitate ongoing updates and the sharing of cutting-edge advances in MoE inference optimization research, we have established a repository accessible at https://github.com/MoE-Inf/awesome-moe-inference/.

Building a general-purpose task model similar to ChatGPT has been an important research direction for gene large language models. Instruction fine-tuning is a key component in building ChatGPT, but existing instructions are primarily based on natural language. Natural language and gene sequences have significant differences in tokenization and encoding. Therefore, constructing a multilingual model that can handle both natural language and gene sequences is crucial for solving this problem.In this paper, we expand the capabilities of the LLaMA large language model to include gene language. This involves expanding the vocabulary using the Byte Pair Encoding (BPE) method, specifically tailored for DNA and protein sequences, and conducting further pre-training on these sequences. We then convert various downstream gene task data into a unified format for instruction fine-tuning and further fine-tune the model on this data.Our study demonstrates that a mixed model of gene and natural language, fine-tuned with instructions, achieves results comparable to the current state-of-the-art (SOTA) in tasks such as gene classification and gene sequence interaction. This provides a promising direction for building a unified large language model for gene tasks.

Large language models have already demonstrated their formidable capabilities in general domains, ushering in a revolutionary transformation. However, exploring and exploiting the extensive knowledge of these models to comprehend multi-omics biology remains underexplored. To fill this research gap, we first introduce Biology-Instructions, the first large-scale multi-omics biological sequences-related instruction-tuning dataset including DNA, RNA, proteins, and multi-molecules, designed to bridge the gap between large language models (LLMs) and complex biological sequences-related tasks. This dataset can enhance the versatility of LLMs by integrating diverse biological sequenced-based prediction tasks with advanced reasoning capabilities, while maintaining conversational fluency. Additionally, we reveal significant performance limitations in even state-of-the-art LLMs on biological sequence-related multi-omics tasks without specialized pre-training and instruction-tuning. We further develop a strong baseline called ChatMultiOmics with a novel three-stage training pipeline, demonstrating the powerful ability to understand biology by using Biology-Instructions. Biology-Instructions and ChatMultiOmics are publicly available and crucial resources for enabling more effective integration of LLMs with multi-omics sequence analysis.

Multiple sequence alignments (MSAs) of proteins encode rich biological information and have been workhorses in bioinformatic methods for tasks like protein design and protein structure prediction for decades. Recent breakthroughs like AlphaFold2 that use transformers to attend directly over large quantities of raw MSAs have reaffirmed their importance. Generation of MSAs is highly computationally intensive, however, and no datasets comparable to those used to train AlphaFold2 have been made available to the research community, hindering progress in machine learning for proteins. To remedy this problem, we introduce OpenProteinSet, an open-source corpus of more than 16 million MSAs, associated structural homologs from the Protein Data Bank, and AlphaFold2 protein structure predictions. We have previously demonstrated the utility of OpenProteinSet by successfully retraining AlphaFold2 on it. We expect OpenProteinSet to be broadly useful as training and validation data for 1) diverse tasks focused on protein structure, function, and design and 2) large-scale multimodal machine learning research.

This paper presents a detailed analysis of the scalability and parallelization of local search algorithms for the Satisfiability problem. We propose a framework to estimate the parallel performance of a given algorithm by analyzing the runtime behavior of its sequential version. Indeed, by approximating the runtime distribution of the sequential process with statistical methods, the runtime behavior of the parallel process can be predicted by a model based on order statistics. We apply this approach to study the parallel performance of two SAT local search solvers, namely Sparrow and CCASAT, and compare the predicted performances to the results of an actual experimentation on parallel hardware up to 384 cores. We show that the model is accurate and predicts performance close to the empirical data. Moreover, as we study different types of instances (random and crafted), we observe that the local search solvers exhibit different behaviors and that their runtime distributions can be approximated by two types of distributions: exponential (shifted and non-shifted) and lognormal.

In this work, we introduce mxbai-edge-colbert-v0 models, at two different parameter counts: 17M and 32M. As part of our research, we conduct numerous experiments to improve retrieval and late-interaction models, which we intend to distill into smaller models as proof-of-concepts. Our ultimate aim is to support retrieval at all scales, from large-scale retrieval which lives in the cloud to models that can run locally, on any device. mxbai-edge-colbert-v0 is a model that we hope will serve as a solid foundation backbone for all future experiments, representing the first version of a long series of small proof-of-concepts. As part of the development of mxbai-edge-colbert-v0, we conducted multiple ablation studies, of which we report the results. In terms of downstream performance, mxbai-edge-colbert-v0 is a particularly capable small model, outperforming ColBERTv2 on common short-text benchmarks (BEIR) and representing a large step forward in long-context tasks, with unprecedented efficiency.

We study methods for efficiently aligning large language models (LLMs) with human preferences given budgeted online feedback. We first formulate the LLM alignment problem in the frame of contextual dueling bandits. This formulation, subsuming recent paradigms such as online RLHF and online DPO, inherently quests for sample-efficient algorithms that incorporate online active exploration. Leveraging insights from bandit theory, we introduce a unified algorithm based on Thompson sampling and highlight its applications in two distinct LLM alignment scenarios. The practical agent that efficiently implements this algorithm, named SEA (Sample-Efficient Alignment), is empirically validated through extensive experiments across three model scales (1B, 2.8B, 6.9B) and three preference learning algorithms (DPO, IPO, SLiC). The results demonstrate that SEA achieves highly sample-efficient alignment with oracle's preferences, outperforming recent active exploration methods for LLMs. Additionally, we release the implementation of SEA together with an efficient codebase designed for online alignment of LLMs, aiming to accelerate future research in this field.

RAG systems are increasingly deployed in high-stakes domains where users expect outputs to be consistent across semantically equivalent queries. However, existing systems often exhibit significant inconsistencies due to variability in both the retriever and generator (LLM), undermining trust and reliability. In this work, we focus on information consistency, i.e., the requirement that outputs convey the same core content across semantically equivalent inputs. We introduce a principled evaluation framework that decomposes RAG consistency into retriever-level, generator-level, and end-to-end components, helping identify inconsistency sources. To improve consistency, we propose Paraphrased Set Group Relative Policy Optimization (PS-GRPO), an RL approach that leverages multiple rollouts across paraphrased set to assign group similarity rewards. We leverage PS-GRPO to achieve Information Consistent RAG (Con-RAG), training the generator to produce consistent outputs across paraphrased queries and remain robust to retrieval-induced variability. Because exact reward computation over paraphrase sets is computationally expensive, we also introduce a scalable approximation method that retains effectiveness while enabling efficient, large-scale training. Empirical evaluations across short-form, multi-hop, and long-form QA benchmarks demonstrate that Con-RAG significantly improves both consistency and accuracy over strong baselines, even in the absence of explicit ground-truth supervision. Our work provides practical solutions for evaluating and building reliable RAG systems for safety-critical deployments.

As Large Language Models (LLMs) become increasingly integrated into real-world applications, ensuring their outputs align with human values and safety standards has become critical. The field has developed diverse alignment approaches including traditional fine-tuning methods (RLHF, instruction tuning), post-hoc correction systems, and inference-time interventions, each with distinct advantages and limitations. However, the lack of unified evaluation frameworks makes it difficult to systematically compare these paradigms and guide deployment decisions. This paper introduces a multi-dimensional evaluation of alignment techniques for LLMs, a comprehensive evaluation framework that provides a systematic comparison across all major alignment paradigms. Our framework assesses methods along four key dimensions: alignment detection, alignment quality, computational efficiency, and robustness. Through experiments across diverse base models and alignment strategies, we demonstrate the utility of our framework in identifying strengths and limitations of current state-of-the-art models, providing valuable insights for future research directions.

High-quality instruction data is critical for aligning large language models (LLMs). Although some models, such as Llama-3-Instruct, have open weights, their alignment data remain private, which hinders the democratization of AI. High human labor costs and a limited, predefined scope for prompting prevent existing open-source data creation methods from scaling effectively, potentially limiting the diversity and quality of public alignment datasets. Is it possible to synthesize high-quality instruction data at scale by extracting it directly from an aligned LLM? We present a self-synthesis method for generating large-scale alignment data named Magpie. Our key observation is that aligned LLMs like Llama-3-Instruct can generate a user query when we input only the left-side templates up to the position reserved for user messages, thanks to their auto-regressive nature. We use this method to prompt Llama-3-Instruct and generate 4 million instructions along with their corresponding responses. We perform a comprehensive analysis of the extracted data and select 300K high-quality instances. To compare Magpie data with other public instruction datasets, we fine-tune Llama-3-8B-Base with each dataset and evaluate the performance of the fine-tuned models. Our results indicate that in some tasks, models fine-tuned with Magpie perform comparably to the official Llama-3-8B-Instruct, despite the latter being enhanced with 10 million data points through supervised fine-tuning (SFT) and subsequent feedback learning. We also show that using Magpie solely for SFT can surpass the performance of previous public datasets utilized for both SFT and preference optimization, such as direct preference optimization with UltraFeedback. This advantage is evident on alignment benchmarks such as AlpacaEval, ArenaHard, and WildBench.

The rapid advancement of Large Language Models (LLMs) has opened new opportunities in data science, yet their practical deployment is often constrained by the challenge of discovering relevant data within large heterogeneous data lakes. Existing methods struggle with this: single-agent systems are quickly overwhelmed by large, heterogeneous files in the large data lakes, while multi-agent systems designed based on a master-slave paradigm depend on a rigid central controller for task allocation that requires precise knowledge of each sub-agent's capabilities. To address these limitations, we propose a novel multi-agent communication paradigm inspired by the blackboard architecture for traditional AI models. In this framework, a central agent posts requests to a shared blackboard, and autonomous subordinate agents -- either responsible for a partition of the data lake or general information retrieval -- volunteer to respond based on their capabilities. This design improves scalability and flexibility by eliminating the need for a central coordinator to have prior knowledge of all sub-agents' expertise. We evaluate our method on three benchmarks that require explicit data discovery: KramaBench and modified versions of DS-Bench and DA-Code to incorporate data discovery. Experimental results demonstrate that the blackboard architecture substantially outperforms baselines, including RAG and the master-slave multi-agent paradigm, achieving between 13% to 57% relative improvement in end-to-end task success and up to a 9% relative gain in F1 score for data discovery over the best-performing baselines across both proprietary and open-source LLMs. Our findings establish the blackboard paradigm as a scalable and generalizable communication framework for multi-agent systems.

Generative protein language models are a natural way to design new proteins with desired functions. However, current models are either difficult to direct to produce a protein from a specific family of interest, or must be trained on a large multiple sequence alignment (MSA) from the specific family of interest, making them unable to benefit from transfer learning across families. To address this, we propose Protein Evolutionary Transformer (PoET), an autoregressive generative model of whole protein families that learns to generate sets of related proteins as sequences-of-sequences across tens of millions of natural protein sequence clusters. PoET can be used as a retrieval-augmented language model to generate and score arbitrary modifications conditioned on any protein family of interest, and can extrapolate from short context lengths to generalize well even for small families. This is enabled by a unique Transformer layer; we model tokens sequentially within sequences while attending between sequences order invariantly, allowing PoET to scale to context lengths beyond those used during training. In extensive experiments on deep mutational scanning datasets, we show that PoET outperforms existing protein language models and evolutionary sequence models for variant function prediction across proteins of all MSA depths. We also demonstrate PoET's ability to controllably generate new protein sequences.

Many information retrieval tasks require large labeled datasets for fine-tuning. However, such datasets are often unavailable, and their utility for real-world applications can diminish quickly due to domain shifts. To address this challenge, we develop and motivate a method for using large language models (LLMs) to generate large numbers of synthetic queries cheaply. The method begins by generating a small number of synthetic queries using an expensive LLM. After that, a much less expensive one is used to create large numbers of synthetic queries, which are used to fine-tune a family of reranker models. These rerankers are then distilled into a single efficient retriever for use in the target domain. We show that this technique boosts zero-shot accuracy in long-tail domains, even where only 2K synthetic queries are used for fine-tuning, and that it achieves substantially lower latency than standard reranking methods. We make our end-to-end approach, including our synthetic datasets and replication code, publicly available on Github: https://github.com/primeqa/primeqa.

Transformer-based large language models (LLMs) are now deployed to hundreds of millions of users. LLM inference is commonly performed on batches of sequences that share a prefix, such as few-shot examples or a chatbot system prompt. Decoding in this large-batch setting can be bottlenecked by the attention operation, which reads large key-value (KV) caches from memory and computes inefficient matrix-vector products for every sequence in the batch. In this work, we introduce Hydragen, a hardware-aware exact implementation of attention with shared prefixes. Hydragen computes attention over the shared prefix and unique suffixes separately. This decomposition enables efficient prefix attention by batching queries together across sequences, reducing redundant memory reads and enabling the use of hardware-friendly matrix multiplications. Our method can improve end-to-end LLM throughput by up to 32x against competitive baselines, with speedup growing with the batch size and shared prefix length. Hydragen also enables the use of very long shared contexts: with a high batch size, increasing the prefix length from 1K to 16K tokens decreases Hydragen throughput by less than 15%, while the throughput of baselines drops by over 90%. Hydragen generalizes beyond simple prefix-suffix decomposition and can be applied to tree-based prompt sharing patterns, allowing us to further reduce inference time on competitive programming problems by 55%.

The advancement of transformer neural networks has significantly elevated the capabilities of sentence similarity models, particularly in creating effective vector representations of natural language inputs. However, these models face notable challenges in domain-specific contexts, especially in highly specialized scientific sub-fields. Traditional methods often struggle in this regime, either overgeneralizing similarities within a niche or being overly sensitive to minor differences, resulting in inaccurate text classification and subpar vector representation. In an era where retrieval augmentation and search are increasingly crucial, precise and concise numerical representations are essential. In this paper, we target this issue by assembling niche datasets using co-citations as a similarity metric, focusing on biomedical domains. We employ two key strategies for fine-tuning state-of-the-art models: 1. Domain-specific Fine-Tuning, which tailors pretrained models to a single domain, and 2. Universal Applicability with Mixture of Experts (MoE), adapting pretrained models with enforced routing for multiple domains simultaneously. Our training approach emphasizes the use of abstracts for faster training, incorporating Multiple Negative Rankings loss for efficient contrastive learning. Notably, our MoE variants, equipped with N experts, achieve the efficacy of N individual models, heralding a new era of versatile, One-Size-Fits-All transformer networks for various tasks. This methodology marks significant advancements in scientific text classification metrics and holds promise for enhancing vector database search and compilation.

Graph-based Retrieval-Augmented Generation (Graph-RAG) enhances large language models (LLMs) by structuring retrieval over an external corpus. However, existing approaches typically assume a static corpus, requiring expensive full-graph reconstruction whenever new documents arrive, limiting their scalability in dynamic, evolving environments. To address these limitations, we introduce EraRAG, a novel multi-layered Graph-RAG framework that supports efficient and scalable dynamic updates. Our method leverages hyperplane-based Locality-Sensitive Hashing (LSH) to partition and organize the original corpus into hierarchical graph structures, enabling efficient and localized insertions of new data without disrupting the existing topology. The design eliminates the need for retraining or costly recomputation while preserving high retrieval accuracy and low latency. Experiments on large-scale benchmarks demonstrate that EraRag achieves up to an order of magnitude reduction in update time and token consumption compared to existing Graph-RAG systems, while providing superior accuracy performance. This work offers a practical path forward for RAG systems that must operate over continually growing corpora, bridging the gap between retrieval efficiency and adaptability. Our code and data are available at https://github.com/EverM0re/EraRAG-Official.

The cycle of scientific discovery is frequently bottlenecked by the slow, manual creation of software to support computational experiments. To address this, we present an AI system that creates expert-level scientific software whose goal is to maximize a quality metric. The system uses a Large Language Model (LLM) and Tree Search (TS) to systematically improve the quality metric and intelligently navigate the large space of possible solutions. The system achieves expert-level results when it explores and integrates complex research ideas from external sources. The effectiveness of tree search is demonstrated across a wide range of benchmarks. In bioinformatics, it discovered 40 novel methods for single-cell data analysis that outperformed the top human-developed methods on a public leaderboard. In epidemiology, it generated 14 models that outperformed the CDC ensemble and all other individual models for forecasting COVID-19 hospitalizations. Our method also produced state-of-the-art software for geospatial analysis, neural activity prediction in zebrafish, time series forecasting and numerical solution of integrals. By devising and implementing novel solutions to diverse tasks, the system represents a significant step towards accelerating scientific progress.

Domain-specific embedding models have shown promise for applications that require specialized semantic understanding, such as coding agents and financial retrieval systems, often achieving higher performance gains than general models. However, state-of-the-art embedding models are typically based on LLMs, which contain billions of parameters, making deployment challenging in resource-constrained environments. Model compression through pruning offers a promising solution, but existing pruning methods treat all parameters uniformly, failing to distinguish between general semantic representations and domain-specific patterns, leading to suboptimal pruning decisions. Thus, we propose GAPrune, a pruning framework that addresses this challenge by considering both domain importance and preserving general linguistic foundation. Our method uses Fisher Information to measure importance and general-domain gradient alignment to assess parameter behavior, then combines these signals using our Domain Alignment Importance (DAI) scoring. Lower DAI scores indicate that the parameter is either less important for the domain task or creates conflicts between domain and general objectives. Experiments on two domain benchmarks, FinMTEB and ChemTEB, show that GAPrune maintains performance within 2.5% of dense models in one-shot pruning at 50% sparsity, while outperforming all baselines. With retraining in 100 steps, GAPrune achieves +4.51% improvement on FinMTEB and +1.73% on ChemTEB, demonstrating that our pruning strategy not only preserves but enhances domain-specific capabilities. Our findings demonstrate that principled pruning strategies can achieve model compression and enhanced domain specialization, providing the research community with a new approach for development.

LLM serving systems typically treat user prompts as monolithic inputs, optimizing inference through decoding tricks or inter-query batching. However, many real-world prompts contain latent semantic parallelism--decomposable structures where subtasks can be executed independently to reduce latency while preserving meaning. We introduce PARALLELPROMPT, the first benchmark for measuring intra-query parallelism in natural user prompts. Our dataset comprises over 37,000 real-world prompts from public LLM chat logs, each annotated with a structured schema capturing task templates, shared context, and iteration inputs. These schemas are extracted using LLM-assisted prompting with rule-based multilingual validation. To evaluate the benefits of decomposition, we provide an execution suite that benchmarks serial vs. parallel strategies, measuring latency, structural adherence, and semantic fidelity. Our results show that intra-query parallelism can be successfully parsed in over 75% of curated datasets, unlocking up to 5x speedups on tasks like translation, comprehension, and comparative analysis, with minimal quality degradation. By releasing this benchmark, curation pipeline, and evaluation suite, we provide the first standardized testbed for studying structure-aware execution in LLM serving pipelines.

Large language models (LLMs) are useful in many NLP tasks and become more capable with size, with the best open-source models having over 50 billion parameters. However, using these 50B+ models requires high-end hardware, making them inaccessible to most researchers. In this work, we investigate methods for cost-efficient inference and fine-tuning of LLMs, comparing local and distributed strategies. We observe that a large enough model (50B+) can run efficiently even on geodistributed devices in a consumer-grade network. This could allow running LLM efficiently by pooling together idle compute resources of multiple research groups and volunteers. We address two open problems: (1) how to perform inference and fine-tuning reliably if any device can disconnect abruptly and (2) how to partition LLMs between devices with uneven hardware, joining and leaving at will. In order to do that, we develop special fault-tolerant inference algorithms and load-balancing protocols that automatically assign devices to maximize the total system throughput. We showcase these algorithms in Petals - a decentralized system that runs Llama 2 (70B) and BLOOM (176B) over the Internet up to 10x faster than offloading for interactive generation. We evaluate the performance of our system in simulated conditions and a real-world setup spanning two continents.

Autoregressive (AR) models remain the standard for natural language generation but still suffer from high latency due to strictly sequential decoding. Recent diffusion-inspired approaches, such as LlaDA and Dream, mitigate this by generating in parallel, yet they suffer from two core limitations: information loss, as predictive distributions for non-finalized tokens are discarded at each step, and premature commitment, where local decisions are made without sufficient global coordination. We introduce Latent Refinement Decoding (LRD), a two-stage framework with Latent Refinement and a Predictive Feedback Loop. The first stage maintains masked positions as distributional mixtures of predicted tokens and the mask embedding, allowing the model to establish more globally consistent beliefs. The second stage progressively finalizes confident tokens while retaining uncertain ones for iterative feedback. KL-divergence dynamics provide a principled and reliable criterion for convergence and early stopping. Experiments across coding (HumanEval +6.3, MBPP +2.6) and reasoning (GSM8K +2.9, MATH500 +3.8) show that LRD improves accuracy while delivering speedups of up to 10.6x, making it a strong and versatile alternative for parallel sequence generation.

Language models for scientific tasks are trained on text from scientific publications, most distributed as PDFs that require parsing. PDF parsing approaches range from inexpensive heuristics (for simple documents) to computationally intensive ML-driven systems (for complex or degraded ones). The choice of the "best" parser for a particular document depends on its computational cost and the accuracy of its output. To address these issues, we introduce an Adaptive Parallel PDF Parsing and Resource Scaling Engine (AdaParse), a data-driven strategy for assigning an appropriate parser to each document. We enlist scientists to select preferred parser outputs and incorporate this information through direct preference optimization (DPO) into AdaParse, thereby aligning its selection process with human judgment. AdaParse then incorporates hardware requirements and predicted accuracy of each parser to orchestrate computational resources efficiently for large-scale parsing campaigns. We demonstrate that AdaParse, when compared to state-of-the-art parsers, improves throughput by 17times while still achieving comparable accuracy (0.2 percent better) on a benchmark set of 1000 scientific documents. AdaParse's combination of high accuracy and parallel scalability makes it feasible to parse large-scale scientific document corpora to support the development of high-quality, trillion-token-scale text datasets. The implementation is available at https://github.com/7shoe/AdaParse/

Many recent efforts augment language models with retrieval, by adding retrieved data to the input context. For this approach to succeed, the retrieved data must be added at both training and test time. Moreover, as input length grows linearly with the size of retrieved data, cost in computation and memory grows quadratically for modern Transformers. To avoid these complications, we simply fine-tune the model on retrieved data at test time, using its standard training setup. We build a large-scale distributed index based on text embeddings of the Pile dataset. For each test input, our system retrieves its neighbors and fine-tunes the model on their text. Surprisingly, retrieving and training on as few as 20 neighbors, each for only one gradient iteration, drastically improves performance across more than 20 language modeling tasks in the Pile. For example, test-time training with nearest neighbors significantly narrows the performance gap between a small GPT-2 and a GPT-Neo model more than 10 times larger. Sufficient index quality and size, however, are necessary. Our work establishes a first baseline of test-time training for language modeling.

Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.g., IUPAC). This paper introduces BioT5+, an extension of the BioT5 framework, tailored to enhance biological research and drug discovery. BioT5+ incorporates several novel features: integration of IUPAC names for molecular understanding, inclusion of extensive bio-text and molecule data from sources like bioRxiv and PubChem, the multi-task instruction tuning for generality across tasks, and a novel numerical tokenization technique for improved processing of numerical data. These enhancements allow BioT5+ to bridge the gap between molecular representations and their textual descriptions, providing a more holistic understanding of biological entities, and largely improving the grounded reasoning of bio-text and bio-sequences. The model is pre-trained and fine-tuned with a large number of experiments, including 3 types of problems (classification, regression, generation), 15 kinds of tasks, and 21 total benchmark datasets, demonstrating the remarkable performance and state-of-the-art results in most cases. BioT5+ stands out for its ability to capture intricate relationships in biological data, thereby contributing significantly to bioinformatics and computational biology. Our code is available at https://github.com/QizhiPei/BioT5.

In this work, we show that it is possible to extract significant amounts of alignment training data from a post-trained model -- useful to steer the model to improve certain capabilities such as long-context reasoning, safety, instruction following, and maths. While the majority of related work on memorisation has focused on measuring success of training data extraction through string matching, we argue that embedding models are better suited for our specific goals. Distances measured through a high quality embedding model can identify semantic similarities between strings that a different metric such as edit distance will struggle to capture. In fact, in our investigation, approximate string matching would have severely undercounted (by a conservative estimate of 10times) the amount of data that can be extracted due to trivial artifacts that deflate the metric. Interestingly, we find that models readily regurgitate training data that was used in post-training phases such as SFT or RL. We show that this data can be then used to train a base model, recovering a meaningful amount of the original performance. We believe our work exposes a possibly overlooked risk towards extracting alignment data. Finally, our work opens up an interesting discussion on the downstream effects of distillation practices: since models seem to be regurgitating aspects of their training set, distillation can therefore be thought of as indirectly training on the model's original dataset.

While protein language models (pLMs) have transformed biological research, the scaling laws governing their improvement remain underexplored. By adapting methodologies from NLP scaling laws, we investigated the optimal ratio between model parameters and training tokens within a fixed compute budget. Our study reveals that pLM sizes scale sublinearly with compute budget, showing diminishing returns in performance as model size increases, and we identify a performance plateau in training loss comparable to the one found in relevant works in the field. Our findings suggest that widely-used pLMs might not be compute-optimal, indicating that larger models could achieve convergence more efficiently. Training a 35M model on a reduced token set, we attained perplexity results comparable to larger models like ESM-2 (15B) and xTrimoPGLM (100B) with a single dataset pass. This work paves the way towards more compute-efficient pLMs, democratizing their training and practical application in computational biology.

Motivation The genotype assignment problem consists of predicting, from the genotype of an individual, which of a known set of populations it originated from. The problem arises in a variety of contexts, including wildlife forensics, invasive species detection and biodiversity monitoring. Existing approaches perform well under ideal conditions but are sensitive to a variety of common violations of the assumptions they rely on. Results In this article, we introduce Mycorrhiza, a machine learning approach for the genotype assignment problem. Our algorithm makes use of phylogenetic networks to engineer features that encode the evolutionary relationships among samples. Those features are then used as input to a Random Forests classifier. The classification accuracy was assessed on multiple published empirical SNP, microsatellite or consensus sequence datasets with wide ranges of size, geographical distribution and population structure and on simulated datasets. It compared favorably against widely used assessment tests or mixture analysis methods such as STRUCTURE and Admixture, and against another machine-learning based approach using principal component analysis for dimensionality reduction. Mycorrhiza yields particularly significant gains on datasets with a large average fixation index (FST) or deviation from the Hardy-Weinberg equilibrium. Moreover, the phylogenetic network approach estimates mixture proportions with good accuracy.

The fundamental success of large language models hinges upon the efficacious implementation of large-scale distributed training techniques. Nevertheless, building a vast, high-performance cluster featuring high-speed communication interconnectivity is prohibitively costly, and accessible only to prominent entities. In this work, we aim to lower this barrier and democratize large-scale training with limited bandwidth clusters. We propose a new approach called CO2 that introduces local-updating and asynchronous communication to the distributed data-parallel training, thereby facilitating the full overlap of COmunication with COmputation. CO2 is able to attain a high scalability even on extensive multi-node clusters constrained by very limited communication bandwidth. We further propose the staleness gap penalty and outer momentum clipping techniques together with CO2 to bolster its convergence and training stability. Besides, CO2 exhibits seamless integration with well-established ZeRO-series optimizers which mitigate memory consumption of model states with large model training. We also provide a mathematical proof of convergence, accompanied by the establishment of a stringent upper bound. Furthermore, we validate our findings through an extensive set of practical experiments encompassing a wide range of tasks in the fields of computer vision and natural language processing. These experiments serve to demonstrate the capabilities of CO2 in terms of convergence, generalization, and scalability when deployed across configurations comprising up to 128 A100 GPUs. The outcomes emphasize the outstanding capacity of CO2 to hugely improve scalability, no matter on clusters with 800Gbps RDMA or 80Gbps TCP/IP inter-node connections.

Test-time compute scaling has emerged as a new axis along which to improve model accuracy, where additional computation is used at inference time to allow the model to think longer for more challenging problems. One promising approach for test-time compute scaling is search against a process reward model, where a model generates multiple potential candidates at each step of the search, and these partial trajectories are then scored by a separate reward model in order to guide the search process. The diversity of trajectories in the tree search process affects the accuracy of the search, since increasing diversity promotes more exploration. However, this diversity comes at a cost, as divergent trajectories have less KV sharing, which means they consume more memory and slow down the search process. Previous search methods either do not perform sufficient exploration, or else explore diverse trajectories but have high latency. We address this challenge by proposing Efficient Tree Search (ETS), which promotes KV sharing by pruning redundant trajectories while maintaining necessary diverse trajectories. ETS incorporates a linear programming cost model to promote KV cache sharing by penalizing the number of nodes retained, while incorporating a semantic coverage term into the cost model to ensure that we retain trajectories which are semantically different. We demonstrate how ETS can achieve 1.8times reduction in average KV cache size during the search process, leading to 1.4times increased throughput relative to prior state-of-the-art methods, with minimal accuracy degradation and without requiring any custom kernel implementation. Code is available at: https://github.com/SqueezeAILab/ETS.

Pre-trained large language models demonstrate potential in extracting information from DNA sequences, yet adapting to a variety of tasks and data modalities remains a challenge. To address this, we propose DNAGPT, a generalized DNA pre-training model trained on over 200 billion base pairs from all mammals. By enhancing the classic GPT model with a binary classification task (DNA sequence order), a numerical regression task (guanine-cytosine content prediction), and a comprehensive token language, DNAGPT can handle versatile DNA analysis tasks while processing both sequence and numerical data. Our evaluation of genomic signal and region recognition, mRNA abundance regression, and artificial genomes generation tasks demonstrates DNAGPT's superior performance compared to existing models designed for specific downstream tasks, benefiting from pre-training using the newly designed model structure.

In recent years, large language models have demonstrated remarkable performance across various natural language processing (NLP) tasks. However, deploying these models for real-world applications often requires efficient inference solutions to handle the computational demands. In this paper, we explore the utilization of CPUs for accelerating the inference of large language models. Specifically, we introduce a parallelized approach to enhance throughput by 1) Exploiting the parallel processing capabilities of modern CPU architectures, 2) Batching the inference request. Our evaluation shows the accelerated inference engine gives an 18-22x improvement in the generated token per sec. The improvement is more with longer sequence and larger models. In addition to this, we can also run multiple workers in the same machine with NUMA node isolation to further improvement in tokens/s. Table 2, we have received 4x additional improvement with 4 workers. This would also make Gen-AI based products and companies environment friendly, our estimates shows that CPU usage for Inference could reduce the power consumption of LLMs by 48.9% while providing production ready throughput and latency.

This study introduces De-DSI, a novel framework that fuses large language models (LLMs) with genuine decentralization for information retrieval, particularly employing the differentiable search index (DSI) concept in a decentralized setting. Focused on efficiently connecting novel user queries with document identifiers without direct document access, De-DSI operates solely on query-docid pairs. To enhance scalability, an ensemble of DSI models is introduced, where the dataset is partitioned into smaller shards for individual model training. This approach not only maintains accuracy by reducing the number of data each model needs to handle but also facilitates scalability by aggregating outcomes from multiple models. This aggregation uses a beam search to identify top docids and applies a softmax function for score normalization, selecting documents with the highest scores for retrieval. The decentralized implementation demonstrates that retrieval success is comparable to centralized methods, with the added benefit of the possibility of distributing computational complexity across the network. This setup also allows for the retrieval of multimedia items through magnet links, eliminating the need for platforms or intermediaries.

Large Language Models (LLMs) exhibit remarkably powerful capabilities. One of the crucial factors to achieve success is aligning the LLM's output with human preferences. This alignment process often requires only a small amount of data to efficiently enhance the LLM's performance. While effective, research in this area spans multiple domains, and the methods involved are relatively complex to understand. The relationships between different methods have been under-explored, limiting the development of the preference alignment. In light of this, we break down the existing popular alignment strategies into different components and provide a unified framework to study the current alignment strategies, thereby establishing connections among them. In this survey, we decompose all the strategies in preference learning into four components: model, data, feedback, and algorithm. This unified view offers an in-depth understanding of existing alignment algorithms and also opens up possibilities to synergize the strengths of different strategies. Furthermore, we present detailed working examples of prevalent existing algorithms to facilitate a comprehensive understanding for the readers. Finally, based on our unified perspective, we explore the challenges and future research directions for aligning large language models with human preferences.

For a broad range of research, governmental and commercial applications it is important to understand the allegiances, communities and structure of key players in society. One promising direction towards extracting this information is to exploit the rich relational data in digital social networks (the social graph). As social media data sets are very large, most approaches make use of distributed computing systems for this purpose. Distributing graph processing requires solving many difficult engineering problems, which has lead some researchers to look at single-machine solutions that are faster and easier to maintain. In this article, we present a single-machine real-time system for large-scale graph processing that allows analysts to interactively explore graph structures. The key idea is that the aggregate actions of large numbers of users can be compressed into a data structure that encapsulates user similarities while being robust to noise and queryable in real-time. We achieve single machine real-time performance by compressing the neighbourhood of each vertex using minhash signatures and facilitate rapid queries through Locality Sensitive Hashing. These techniques reduce query times from hours using industrial desktop machines operating on the full graph to milliseconds on standard laptops. Our method allows exploration of strongly associated regions (i.e. communities) of large graphs in real-time on a laptop. It has been deployed in software that is actively used by social network analysts and offers another channel for media owners to monetise their data, helping them to continue to provide free services that are valued by billions of people globally.

How to evaluate Large Language Models (LLMs) in code generation is an open question. Existing benchmarks demonstrate poor alignment with real-world code repositories and are insufficient to evaluate the coding abilities of LLMs. This paper proposes a new benchmark - EvoCodeBench to address the preceding problems, which has three primary advances. (1) EvoCodeBench aligns with real-world repositories in multiple dimensions, e.g., code distributions and dependency distributions. (2) EvoCodeBench offers comprehensive annotations (e.g., requirements, reference code, and reference dependencies), and robust evaluation metrics (e.g., Pass@k and Recall@k). (3) EvoCodeBench is an evolving benchmark to avoid data leakage. We build an automatic pipeline to update EvoCodeBench from the latest repositories. We release the first version - EvoCodeBench-2403, containing 275 samples from 25 real-world repositories. Based on EvoCodeBench, we propose repository-level code generation and evaluate 10 popular LLMs (e.g., gpt-4, gpt-3.5, DeepSeek Coder, StarCoder 2, CodeLLaMa, Gemma, and Qwen 1.5). Our experiments reveal the coding abilities of these LLMs in real-world repositories. For example, the highest Pass@1 of gpt-4 only is 20.73% in our experiments. We also analyze failed cases and summarize the shortcomings of existing LLMs in EvoCodeBench. We release EvoCodeBench, all prompts, and LLMs' completions for further community analysis.

Utilizing large language models (LLMs) for transforming natural language questions into SQL queries (text-to-SQL) is a promising yet challenging approach, particularly when applied to real-world databases with complex and extensive schemas. In particular, effectively incorporating data catalogs and database values for SQL generation remains an obstacle, leading to suboptimal solutions. We address this problem by proposing a new pipeline that effectively retrieves relevant data and context, selects an efficient schema, and synthesizes correct and efficient SQL queries. To increase retrieval precision, our pipeline introduces a hierarchical retrieval method leveraging model-generated keywords, locality-sensitive hashing indexing, and vector databases. Additionally, we have developed an adaptive schema pruning technique that adjusts based on the complexity of the problem and the model's context size. Our approach generalizes to both frontier proprietary models like GPT-4 and open-source models such as Llama-3-70B. Through a series of ablation studies, we demonstrate the effectiveness of each component of our pipeline and its impact on the end-to-end performance. Our method achieves new state-of-the-art performance on the cross-domain challenging BIRD dataset.

The dominant approach to generating from language models subject to some constraint is locally constrained decoding (LCD), incrementally sampling tokens at each time step such that the constraint is never violated. Typically, this is achieved through token masking: looping over the vocabulary and excluding non-conforming tokens. There are two important problems with this approach. (i) Evaluating the constraint on every token can be prohibitively expensive -- LM vocabularies often exceed 100,000 tokens. (ii) LCD can distort the global distribution over strings, sampling tokens based only on local information, even if they lead down dead-end paths. This work introduces a new algorithm that addresses both these problems. First, to avoid evaluating a constraint on the full vocabulary at each step of generation, we propose an adaptive rejection sampling algorithm that typically requires orders of magnitude fewer constraint evaluations. Second, we show how this algorithm can be extended to produce low-variance, unbiased estimates of importance weights at a very small additional cost -- estimates that can be soundly used within previously proposed sequential Monte Carlo algorithms to correct for the myopic behavior of local constraint enforcement. Through extensive empirical evaluation in text-to-SQL, molecular synthesis, goal inference, pattern matching, and JSON domains, we show that our approach is superior to state-of-the-art baselines, supporting a broader class of constraints and improving both runtime and performance. Additional theoretical and empirical analyses show that our method's runtime efficiency is driven by its dynamic use of computation, scaling with the divergence between the unconstrained and constrained LM, and as a consequence, runtime improvements are greater for better models.

Network embedding has been widely used in social recommendation and network analysis, such as recommendation systems and anomaly detection with graphs. However, most of previous approaches cannot handle large graphs efficiently, due to that (i) computation on graphs is often costly and (ii) the size of graph or the intermediate results of vectors could be prohibitively large, rendering it difficult to be processed on a single machine. In this paper, we propose an efficient and effective distributed algorithm for network embedding on large graphs using Apache Spark, which recursively partitions a graph into several small-sized subgraphs to capture the internal and external structural information of nodes, and then computes the network embedding for each subgraph in parallel. Finally, by aggregating the outputs on all subgraphs, we obtain the embeddings of nodes in a linear cost. After that, we demonstrate in various experiments that our proposed approach is able to handle graphs with billions of edges within a few hours and is at least 4 times faster than the state-of-the-art approaches. Besides, it achieves up to 4.25% and 4.27% improvements on link prediction and node classification tasks respectively. In the end, we deploy the proposed algorithms in two online games of Tencent with the applications of friend recommendation and item recommendation, which improve the competitors by up to 91.11% in running time and up to 12.80% in the corresponding evaluation metrics.

We provide a reproducible, end-to-end demonstration of vector search with OpenAI embeddings using Lucene on the popular MS MARCO passage ranking test collection. The main goal of our work is to challenge the prevailing narrative that a dedicated vector store is necessary to take advantage of recent advances in deep neural networks as applied to search. Quite the contrary, we show that hierarchical navigable small-world network (HNSW) indexes in Lucene are adequate to provide vector search capabilities in a standard bi-encoder architecture. This suggests that, from a simple cost-benefit analysis, there does not appear to be a compelling reason to introduce a dedicated vector store into a modern "AI stack" for search, since such applications have already received substantial investments in existing, widely deployed infrastructure.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids clustering. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not exist for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains and applications. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm that achieve an O(k)-fold speedup in the second ("SWAP") phase of the algorithm, but will still find the same results as the original PAM algorithm. If we relax the choice of swaps performed (while retaining comparable quality), we can further accelerate the algorithm by eagerly performing additional swaps in each iteration. With the substantially faster SWAP, we can now explore faster initialization strategies, because (i) the classic ("BUILD") initialization now becomes the bottleneck, and (ii) our swap is fast enough to compensate for worse starting conditions. We also show how the CLARA and CLARANS algorithms benefit from the proposed modifications. While we do not study the parallelization of our approach in this work, it can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100,200, we observed a 458x respectively 1191x speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets, and in particular to higher k.

Recent advancements in Large Language Models (LLMs) have transformed code generation from natural language queries. However, despite their extensive knowledge and ability to produce high-quality code, LLMs often struggle with contextual accuracy, particularly in evolving codebases. Current code search and retrieval methods frequently lack robustness in both the quality and contextual relevance of retrieved results, leading to suboptimal code generation. This paper introduces a novel knowledge graph-based approach to improve code search and retrieval leading to better quality of code generation in the context of repository-level tasks. The proposed approach represents code repositories as graphs, capturing structural and relational information for enhanced context-aware code generation. Our framework employs a hybrid approach for code retrieval to improve contextual relevance, track inter-file modular dependencies, generate more robust code and ensure consistency with the existing codebase. We benchmark the proposed approach on the Evolutionary Code Benchmark (EvoCodeBench) dataset, a repository-level code generation benchmark, and demonstrate that our method significantly outperforms the baseline approach. These findings suggest that knowledge graph based code generation could advance robust, context-sensitive coding assistance tools.

Although DNA foundation models have advanced the understanding of genomes, they still face significant challenges in the limited scale and diversity of genomic data. This limitation starkly contrasts with the success of natural language foundation models, which thrive on substantially larger scales. Furthermore, genome understanding involves numerous downstream genome annotation tasks with inherent data heterogeneity, thereby necessitating more efficient and robust fine-tuning methods tailored for genomics. Here, we present Lingo: Language prefix fIne-tuning for GenOmes. Unlike DNA foundation models, Lingo strategically leverages natural language foundation models' contextual cues, recalibrating their linguistic knowledge to genomic sequences. Lingo further accommodates numerous, heterogeneous downstream fine-tune tasks by an adaptive rank sampling method that prunes and stochastically reintroduces pruned singular vectors within small computational budgets. Adaptive rank sampling outperformed existing fine-tuning methods on all benchmarked 14 genome understanding tasks, while requiring fewer than 2\% of trainable parameters as genomic-specific adapters. Impressively, applying these adapters on natural language foundation models matched or even exceeded the performance of DNA foundation models. Lingo presents a new paradigm of efficient and scalable genome understanding via genomic-specific adapters on language models.

The question-answering system for Life science research, which is characterized by the rapid pace of discovery, evolving insights, and complex interactions among knowledge entities, presents unique challenges in maintaining a comprehensive knowledge warehouse and accurate information retrieval. To address these issues, we introduce BioRAG, a novel Retrieval-Augmented Generation (RAG) with the Large Language Models (LLMs) framework. Our approach starts with parsing, indexing, and segmenting an extensive collection of 22 million scientific papers as the basic knowledge, followed by training a specialized embedding model tailored to this domain. Additionally, we enhance the vector retrieval process by incorporating a domain-specific knowledge hierarchy, which aids in modeling the intricate interrelationships among each query and context. For queries requiring the most current information, BioRAG deconstructs the question and employs an iterative retrieval process incorporated with the search engine for step-by-step reasoning. Rigorous experiments have demonstrated that our model outperforms fine-tuned LLM, LLM with search engines, and other scientific RAG frameworks across multiple life science question-answering tasks.

In this work, we propose Reciprocal Distribution Alignment (RDA) to address semi-supervised learning (SSL), which is a hyperparameter-free framework that is independent of confidence threshold and works with both the matched (conventionally) and the mismatched class distributions. Distribution mismatch is an often overlooked but more general SSL scenario where the labeled and the unlabeled data do not fall into the identical class distribution. This may lead to the model not exploiting the labeled data reliably and drastically degrade the performance of SSL methods, which could not be rescued by the traditional distribution alignment. In RDA, we enforce a reciprocal alignment on the distributions of the predictions from two classifiers predicting pseudo-labels and complementary labels on the unlabeled data. These two distributions, carrying complementary information, could be utilized to regularize each other without any prior of class distribution. Moreover, we theoretically show that RDA maximizes the input-output mutual information. Our approach achieves promising performance in SSL under a variety of scenarios of mismatched distributions, as well as the conventional matched SSL setting. Our code is available at: https://github.com/NJUyued/RDA4RobustSSL.

Large Language Model (LLM)-based search agents have shown remarkable capabilities in solving complex tasks by dynamically decomposing problems and addressing them through interleaved reasoning and retrieval. However, this interleaved paradigm introduces substantial efficiency bottlenecks. First, we observe that both highly accurate and overly approximate retrieval methods degrade system efficiency: exact search incurs significant retrieval overhead, while coarse retrieval requires additional reasoning steps during generation. Second, we identify inefficiencies in system design, including improper scheduling and frequent retrieval stalls, which lead to cascading latency -- where even minor delays in retrieval amplify end-to-end inference time. To address these challenges, we introduce SearchAgent-X, a high-efficiency inference framework for LLM-based search agents. SearchAgent-X leverages high-recall approximate retrieval and incorporates two key techniques: priority-aware scheduling and non-stall retrieval. Extensive experiments demonstrate that SearchAgent-X consistently outperforms state-of-the-art systems such as vLLM and HNSW-based retrieval across diverse tasks, achieving up to 3.4times higher throughput and 5times lower latency, without compromising generation quality. SearchAgent-X is available at https://github.com/tiannuo-yang/SearchAgent-X.

We introduce the MultiLang Code Parser Dataset (MLCPD), a large-scale, language-agnostic dataset unifying syntactic and structural representations of code across ten major programming languages. MLCPD contains over seven million parsed source files normalized under our proposed universal Abstract Syntax Tree (AST) schema, enabling consistent cross-language reasoning, structural learning, and multilingual software analysis. Unlike existing corpora that focus purely on token-level code or isolated parsers, MLCPD provides both hierarchical tree representations and rich metadata for every file, ensuring lossless syntactic coverage and structural uniformity. Each entry includes a normalized schema, language-level metadata, and abstracted node semantics stored in Parquet format for scalable retrieval. Empirical analyses reveal strong cross-language structural regularities-demonstrating that syntactic graphs from languages as diverse as Python, Java, and Go can be aligned under a shared schema. We release the dataset publicly on Hugging Face and the accompanying codebase on GitHub, which includes complete pipelines for dataset reproduction, grammar compilation, and a visualization tool for exploring the unified AST across languages. Together, these resources establish MLCPD as an open, reproducible foundation for future research in cross-language representation learning and program analysis.

Retrieval-augmented Generation (RAG) has primarily been studied in limited settings, such as factoid question answering; more challenging, reasoning-intensive benchmarks have seen limited success from minimal RAG. In this work, we challenge this prevailing view on established, reasoning-intensive benchmarks: MMLU, MMLU Pro, AGI Eval, GPQA, and MATH. We identify a key missing component in prior work: a usable, web-scale datastore aligned with the breadth of pretraining data. To this end, we introduce CompactDS: a diverse, high-quality, web-scale datastore that achieves high retrieval accuracy and subsecond latency on a single-node. The key insights are (1) most web content can be filtered out without sacrificing coverage, and a compact, high-quality subset is sufficient; and (2) combining in-memory approximate nearest neighbor (ANN) retrieval and on-disk exact search balances speed and recall. Using CompactDS, we show that a minimal RAG pipeline achieves consistent accuracy improvements across all benchmarks and model sizes (8B--70B), with relative gains of 10% on MMLU, 33% on MMLU Pro, 14% on GPQA, and 19% on MATH. No single data source suffices alone, highlighting the importance of diversity of sources (web crawls, curated math, academic papers, textbooks). Finally, we show that our carefully designed in-house datastore matches or outperforms web search engines such as Google Search, as well as recently proposed, complex agent-based RAG systems--all while maintaining simplicity, reproducibility, and self-containment. We release CompactDS and our retrieval pipeline, supporting future research exploring retrieval-based AI systems.

We present a new scientific document similarity model based on matching fine-grained aspects of texts. To train our model, we exploit a naturally-occurring source of supervision: sentences in the full-text of papers that cite multiple papers together (co-citations). Such co-citations not only reflect close paper relatedness, but also provide textual descriptions of how the co-cited papers are related. This novel form of textual supervision is used for learning to match aspects across papers. We develop multi-vector representations where vectors correspond to sentence-level aspects of documents, and present two methods for aspect matching: (1) A fast method that only matches single aspects, and (2) a method that makes sparse multiple matches with an Optimal Transport mechanism that computes an Earth Mover's Distance between aspects. Our approach improves performance on document similarity tasks in four datasets. Further, our fast single-match method achieves competitive results, paving the way for applying fine-grained similarity to large scientific corpora. Code, data, and models available at: https://github.com/allenai/aspire

Reinforcement Learning from Human Feedback (RLHF) has become a cornerstone for aligning large language models (LLMs). However, its effectiveness depends on high-quality instruction data. Most existing alignment datasets are either private or require costly human annotation, which limits reproducibility and scalability. Even with Reinforcement Learning from AI Feedback (RLAIF), concerns about data quality remain. Moreover, it is unclear how much data is actually required to fine-tune a base model into a strong instruction-following model. Current approaches often rely on over 300k examples even at the supervised fine-tuning (SFT) stage, yet they still underperform compared to proprietary models, creating barriers for academic and resource-limited communities. To address this gap, we introduce PiKa, a data-efficient family of expert-level alignment datasets. In particular, the PiKa-SFT dataset uses only 30k SFT examples, far fewer than state-of-the-art datasets like Magpie. Through evaluations by fine-tuning Llama-3-8B-Base on PiKa and other public datasets, we show that PiKa-SFT outperforms models trained on much larger data. On AlpacaEval 2.0 and Arena-Hard benchmarks, PiKa-SFT fine-tuning even surpasses the official Llama-3-8B-Instruct model trained on over 10 million proprietary examples. We further extend our study by training the Qwen2.5 series (0.5B to 7B) on PiKa-SFT, achieving consistent gains. These findings demonstrate that high-quality alignment can be achieved with significantly less data, offering a scalable path for open-source LLM alignment. Code and data: https://github.com/SJY8460/PiKa.

We build upon vec2vec, a procedure designed to align text embedding spaces without parallel data. vec2vec finds a near-perfect alignment, but it is expensive and unstable. We present mini-vec2vec, a simple and efficient alternative that requires substantially lower computational cost and is highly robust. Moreover, the learned mapping is a linear transformation. Our method consists of three main stages: a tentative matching of pseudo-parallel embedding vectors, transformation fitting, and iterative refinement. Our linear alternative exceeds the original instantiation of vec2vec by orders of magnitude in efficiency, while matching or exceeding their results. The method's stability and interpretable algorithmic steps facilitate scaling and unlock new opportunities for adoption in new domains and fields.

Large language models (LLMs) have grown in their usage to provide support for question answering across numerous disciplines. The models on their own have already shown promise for answering basic questions, however fail quickly where expert domain knowledge is required or the question is nuanced. Scientific research often involves searching for relevant literature, distilling pertinent information from that literature and analysing how the findings support or contradict one another. The information is often encapsulated in the full text body of research articles, rather than just in the abstracts. Statements within these articles frequently require the wider article context to be fully understood. We have built an LLM-based system that performs such search and distillation of information encapsulated in scientific literature, and we evaluate our keyword based search and information distillation system against a set of biology related questions from previously released literature benchmarks. We demonstrate sparse retrieval methods exhibit results close to state of the art without the need for dense retrieval, with its associated infrastructure and complexity overhead. We also show how to increase the coverage of relevant documents for literature review generation.

Efficiently ranking relevant items from large candidate pools is a cornerstone of modern information retrieval systems -- such as web search, recommendation, and retrieval-augmented generation. Listwise rerankers, which improve relevance by jointly considering multiple candidates, are often limited in practice: either by model input size constraints, or by degraded quality when processing large sets. We propose a model-agnostic method for fast reranking large sets that exceed a model input limits. The method first partitions candidate items into overlapping blocks, each of which is ranked independently in parallel. Implicit pairwise comparisons are then derived from these local rankings. Finally, these comparisons are aggregated to construct a global ranking using algorithms such as Winrate or PageRank. Experiments on TREC DL-2019 show that our method achieves an nDCG@10 of 70.88 compared to the 57.68 for full-context listwise approach using gpt-4.1-mini as long-context model, while reducing latency from 21 to 8 seconds. The implementation of the algorithm and the experiments is available in the repository: https://github.com/V3RGANz/jointrank

Inference-time alignment enhances the performance of large language models without requiring additional training or fine-tuning but presents challenges due to balancing computational efficiency with high-quality output. Best-of-N (BoN) sampling, as a simple yet powerful approach, generates multiple responses and selects the best one, achieving improved performance but with a high computational cost. We propose TreeBoN, a novel framework that integrates a speculative tree-search strategy into Best-of-N (BoN) Sampling. TreeBoN maintains a set of parent nodes, iteratively branching and pruning low-quality responses, thereby reducing computational overhead while maintaining high output quality. Our approach also leverages token-level rewards from Direct Preference Optimization (DPO) to guide tree expansion and prune low-quality paths. We evaluate TreeBoN using AlpacaFarm, UltraFeedback, GSM8K, HH-RLHF, and TutorEval datasets, demonstrating consistent improvements. Specifically, TreeBoN achieves a 65% win rate at maximum lengths of 192 and 384 tokens, outperforming standard BoN with the same computational cost. Furthermore, TreeBoN achieves around a 60% win rate across longer responses, showcasing its scalability and alignment efficacy.

Model customization necessitates high-quality and diverse datasets, but acquiring such data remains time-consuming and labor-intensive. Despite the great potential of large language models (LLMs) for data synthesis, current approaches are constrained by limited seed data, model biases, and low-variation prompts, resulting in limited diversity and biased distributions with the increase of data scales. To tackle this challenge, we introduce TREESYNTH, a tree-guided subspace-based data synthesis approach inspired by decision trees. It constructs a spatial partitioning tree to recursively divide a task-specific full data space (i.e., root node) into numerous atomic subspaces (i.e., leaf nodes) with mutually exclusive and exhaustive attributes to ensure both distinctiveness and comprehensiveness before synthesizing samples within each atomic subspace. This globally dividing-and-synthesizing method finally collects subspace samples into a comprehensive dataset, effectively circumventing repetition and space collapse to ensure the diversity of large-scale data synthesis. Furthermore, the spatial partitioning tree enables sample allocation into atomic subspaces, allowing the rebalancing of existing datasets for more balanced and comprehensive distributions. Empirically, extensive experiments across diverse benchmarks consistently demonstrate the superior data diversity, model performance, and robust scalability of TREESYNTH compared to both human-crafted datasets and peer data synthesis methods, with an average performance gain reaching 10%. Besides, the consistent improvements of TREESYNTH-balanced datasets highlight its efficacious application to redistribute existing datasets for more comprehensive coverage and the induced performance enhancement. The code is available at https://github.com/cpa2001/TreeSynth.

While the flexible capabilities of large language models (LLMs) allow them to answer a range of queries based on existing learned knowledge, information retrieval to augment generation is an important tool to allow LLMs to answer questions on information not included in pre-training data. Such private information is increasingly being generated in a wide array of distributed contexts by organizations and individuals. Performing such information retrieval using neural embeddings of queries and documents always leaked information about queries and database content unless both were stored locally. We present Private Retrieval Augmented Generation (PRAG), an approach that uses multi-party computation (MPC) to securely transmit queries to a distributed set of servers containing a privately constructed database to return top-k and approximate top-k documents. This is a first-of-its-kind approach to dense information retrieval that ensures no server observes a client's query or can see the database content. The approach introduces a novel MPC friendly protocol for inverted file approximate search (IVF) that allows for fast document search over distributed and private data in sublinear communication complexity. This work presents new avenues through which data for use in LLMs can be accessed and used without needing to centralize or forgo privacy.

Linear attention mechanisms deliver significant advantages for Large Language Models (LLMs) by providing linear computational complexity, enabling efficient processing of ultra-long sequences (e.g., 1M context). However, existing Sequence Parallelism (SP) methods, essential for distributing these workloads across devices, become the primary bottleneck due to substantial communication overhead. In this paper, we introduce ZeCO (Zero Communication Overhead) sequence parallelism for linear attention models, a new SP method designed to overcome these limitations and achieve end-to-end near-linear scalability for long sequence training. For example, training a model with a 1M sequence length across 64 devices using ZeCO takes roughly the same time as training with an 16k sequence on a single device. At the heart of ZeCO lies All-Scan, a new collective communication primitive. All-Scan provides each SP rank with precisely the initial operator state it requires while maintaining a minimal communication footprint, effectively eliminating communication overhead. Theoretically, we prove the optimaity of ZeCO, showing that it introduces only negligible time and space overhead. Empirically, we compare the communication costs of different sequence parallelism strategies and demonstrate that All-Scan achieves the fastest communication in SP scenarios. Specifically, on 256 GPUs with an 8M sequence length, ZeCO achieves a 60\% speedup compared to the current state-of-the-art (SOTA) SP method. We believe ZeCO establishes a clear path toward efficiently training next-generation LLMs on previously intractable sequence lengths.

Graph retrieval based on subgraph isomorphism has several real-world applications such as scene graph retrieval, molecular fingerprint detection and circuit design. Roy et al. [35] proposed IsoNet, a late interaction model for subgraph matching, which first computes the node and edge embeddings of each graph independently of paired graph and then computes a trainable alignment map. Here, we present IsoNet++, an early interaction graph neural network (GNN), based on several technical innovations. First, we compute embeddings of all nodes by passing messages within and across the two input graphs, guided by an injective alignment between their nodes. Second, we update this alignment in a lazy fashion over multiple rounds. Within each round, we run a layerwise GNN from scratch, based on the current state of the alignment. After the completion of one round of GNN, we use the last-layer embeddings to update the alignments, and proceed to the next round. Third, IsoNet++ incorporates a novel notion of node-pair partner interaction. Traditional early interaction computes attention between a node and its potential partners in the other graph, the attention then controlling messages passed across graphs. In contrast, we consider node pairs (not single nodes) as potential partners. Existence of an edge between the nodes in one graph and non-existence in the other provide vital signals for refining the alignment. Our experiments on several datasets show that the alignments get progressively refined with successive rounds, resulting in significantly better retrieval performance than existing methods. We demonstrate that all three innovations contribute to the enhanced accuracy. Our code and datasets are publicly available at https://github.com/structlearning/isonetpp.

The task of converting natural language queries into SQL queries is intricate, necessitating a blend of precise techniques for an accurate translation. The DIN-SQL (Decomposed-In-Context SQL) methodology represents a significant development in this domain. This paper introduces DFIN (Decomposed Focused-In-Context), an innovative extension of DIN-SQL that enhances Text-to-SQL conversion by addressing schema linking errors, which are a major source of inaccuracies. DFIN uniquely alternates between prompting techniques and Retrieval-Augmented Generation (RAG), adapting to the size and complexity of the database schema. A preprocessing phase embeds database definitions and leverages annotated files, akin to those in the BIRD dataset, facilitating the runtime retrieval of pertinent schema information. This strategy significantly reduces the token count for schema linking prompts, enabling the use of a standard GPT-4 model over its larger context variant, thus handling large-scale databases more effectively and economically. Our evaluation on the BIRD dataset, a challenging real-world benchmark, demonstrates that DFIN not only scales efficiently but also improves accuracy, achieving a score of 51.69. This improvement surpasses DIN-SQL method (the current third-place), which is the highest-ranked model employing in-context learning rather than fine-tuning, previously scoring 50.72. The advancement of DFIN underscores the evolving capabilities of in-context learning methodologies combined with advanced language models, offering a promising avenue for future research in complex Text-to-SQL conversion tasks.

Data quality and diversity are key to the construction of effective instruction-tuning datasets. % With the increasing availability of open-source instruction-tuning datasets, it is advantageous to automatically select high-quality and diverse subsets from a vast amount of data. % Existing methods typically prioritize instance quality and use heuristic rules to maintain diversity. % However, this absence of a comprehensive view of the entire collection often leads to suboptimal results. % Moreover, heuristic rules generally focus on distance or clustering within the embedding space, which fails to accurately capture the intent of complex instructions in the semantic space. % To bridge this gap, we propose a unified method for quantifying the information content of datasets. This method models the semantic space by constructing a label graph and quantifies diversity based on the distribution of information within the graph. % Based on such a measurement, we further introduce an efficient sampling method that selects data samples iteratively to Maximize the Information Gain (MIG) in semantic space. % Experiments on various datasets and base models demonstrate that MIG consistently outperforms state-of-the-art methods. % Notably, the model fine-tuned with 5\% Tulu3 data sampled by MIG achieves comparable performance to the official SFT model trained on the full dataset, with improvements of +5.73\% on AlpacaEval and +6.89\% on Wildbench.

This paper studies the problem of embedding very large information networks into low-dimensional vector spaces, which is useful in many tasks such as visualization, node classification, and link prediction. Most existing graph embedding methods do not scale for real world information networks which usually contain millions of nodes. In this paper, we propose a novel network embedding method called the "LINE," which is suitable for arbitrary types of information networks: undirected, directed, and/or weighted. The method optimizes a carefully designed objective function that preserves both the local and global network structures. An edge-sampling algorithm is proposed that addresses the limitation of the classical stochastic gradient descent and improves both the effectiveness and the efficiency of the inference. Empirical experiments prove the effectiveness of the LINE on a variety of real-world information networks, including language networks, social networks, and citation networks. The algorithm is very efficient, which is able to learn the embedding of a network with millions of vertices and billions of edges in a few hours on a typical single machine. The source code of the LINE is available online.

Instruction tuning is a standard technique employed to align large language models to end tasks and user preferences after the initial pretraining phase. Recent research indicates the critical role of data engineering in instruction tuning -- when appropriately selected, only limited data is necessary to achieve superior performance. However, we still lack a principled understanding of what makes good instruction tuning data for alignment, and how we should select data automatically and effectively. In this work, we delve deeply into automatic data selection strategies for alignment. We start with controlled studies to measure data across three dimensions: complexity, quality, and diversity, along which we examine existing methods and introduce novel techniques for enhanced data measurement. Subsequently, we propose a simple strategy to select data samples based on the measurement. We present deita (short for Data-Efficient Instruction Tuning for Alignment), a series of models fine-tuned from LLaMA and Mistral models using data samples automatically selected with our proposed approach. Empirically, deita performs better or on par with the state-of-the-art open-source alignment models with only 6K SFT training data samples -- over 10x less than the data used in the baselines. When further trained with direct preference optimization (DPO), deita-Mistral-7B + DPO trained with 6K SFT and 10K DPO samples achieve 7.55 MT-Bench and 90.06% AlpacaEval scores. We anticipate this work to provide tools on automatic data selection, facilitating data-efficient alignment. We release our models as well as the selected datasets for future researches to effectively align models more efficiently.

Graphs are able to model interconnected entities in many online services, supporting a wide range of applications on the Web. This raises an important question: How can we train a graph foundational model on multiple source domains and adapt to an unseen target domain? A major obstacle is that graphs from different domains often exhibit divergent characteristics. Some studies leverage large language models to align multiple domains based on textual descriptions associated with the graphs, limiting their applicability to text-attributed graphs. For text-free graphs, a few recent works attempt to align different feature distributions across domains, while generally neglecting structural differences. In this work, we propose a novel Structure Alignment framework for text-free Multi-domain Graph Pre-Training and cross-domain adaptation (SAMGPT). It is designed to learn multi-domain knowledge from graphs originating in multiple source domains, which can then be adapted to address applications in an unseen target domain. Specifically, we introduce a set of structure tokens to harmonize structure-based aggregation across source domains during the pre-training phase. Next, for cross-domain adaptation, we design dual prompts, namely, holistic prompts and specific prompts, which adapt unified multi-domain structural knowledge and fine-grained, domain-specific information, respectively, to a target domain. Finally, we conduct comprehensive experiments on seven public datasets to evaluate and analyze the effectiveness of SAMGPT.

In the landscape of publicly available patent retrieval datasets, the need for explicit indomain and out-of-domain labeling, multi-jurisdiction coverage, balanced query domain representation and manageable sizes that support sub document level experiments on moderate computational resources is often overlooked. To address these gaps, we propose DAPFAM, a new open access domain-aware patent retrieval dataset constructed at the simple-family level. The dataset contains 1,247 domain balanced full text query families and 45,336 full text target families. The dataset is enriched by clear relevance judgments (forward/backward citations as positive links, random negatives), as well as explicit in-domain or out-of-domain relationships via a novel proposed labelling scheme based on via International Patent Classification (IPC) codes, resulting in 49,869 evaluation pairs. The dataset is multi jurisdictional, requires little to no preprocessing for retrieval evaluation, and remains of a size manageable for entities with limited ressources allowing for sub document level retrieval experiments without excessive computational costs. We describe our three-step data-curation pipeline, present comprehensive dataset statistics, and provide baseline experiments using lexical and neural retrieval methods. Our baseline experiments highlight significant challenges in crossdomain patent retrieval. The dataset will be publicly available (for now the access link is this repository: https://osf.io/vbyzd/?view_only=1a40242e0d1941a58aa854af3e50cf6b).

Large models have achieved remarkable performance across various tasks, yet they incur significant computational costs and privacy concerns during both training and inference. Distributed deployment has emerged as a potential solution, but it necessitates the exchange of intermediate information between model segments, with feature representations serving as crucial information carriers. To optimize information exchange, feature coding methods are applied to reduce transmission and storage overhead. Despite its importance, feature coding for large models remains an under-explored area. In this paper, we draw attention to large model feature coding and make three contributions to this field. First, we introduce a comprehensive dataset encompassing diverse features generated by three representative types of large models. Second, we establish unified test conditions, enabling standardized evaluation pipelines and fair comparisons across future feature coding studies. Third, we introduce two baseline methods derived from widely used image coding techniques and benchmark their performance on the proposed dataset. These contributions aim to advance the field of feature coding, facilitating more efficient large model deployment. All source code and the dataset are now available at https://github.com/chansongoal/FCM-LM/tree/master{https://github.com/chansongoal/FCM-LM/tree/master}.

We study lossless acceleration for seq2seq generation with a novel decoding algorithm -- Aggressive Decoding. Unlike the previous efforts (e.g., non-autoregressive decoding) speeding up seq2seq generation at the cost of quality loss, our approach aims to yield the identical (or better) generation compared with autoregressive decoding but in a significant speedup, achieved by innovative cooperation of aggressive decoding and verification that are both efficient due to parallel computing. We propose two Aggressive Decoding paradigms for 2 kinds of seq2seq tasks: 1) For the seq2seq tasks whose inputs and outputs are highly similar (e.g., Grammatical Error Correction), we propose Input-guided Aggressive Decoding (IAD) that aggressively copies from the input sentence as drafted decoded tokens to verify in parallel; 2) For other general seq2seq tasks (e.g., Machine Translation), we propose Generalized Aggressive Decoding (GAD) that first employs an additional non-autoregressive decoding model for aggressive decoding and then verifies in parallel in the autoregressive manner. We test Aggressive Decoding on the most popular 6-layer Transformer model on GPU in multiple seq2seq tasks: 1) For IAD, we show that it can introduce a 7x-9x speedup for the Transformer in Grammatical Error Correction and Text Simplification tasks with the identical results as greedy decoding; 2) For GAD, we observe a 3x-5x speedup with the identical or even better quality in two important seq2seq tasks: Machine Translation and Abstractive Summarization. Moreover, Aggressive Decoding can benefit even more from stronger computing devices that are better at parallel computing. Given the lossless quality as well as significant and promising speedup, we believe Aggressive Decoding may potentially evolve into a de facto standard for efficient and lossless seq2seq generation in the near future.

Pre-trained large language models(LLMs) have attracted increasing attention in biomedical domains due to their success in natural language processing. However, the complex traits and heterogeneity of multi-sources genomics data pose significant challenges when adapting these models to the bioinformatics and biomedical field. To address these challenges, we present GP-GPT, the first specialized large language model for genetic-phenotype knowledge representation and genomics relation analysis. Our model is fine-tuned in two stages on a comprehensive corpus composed of over 3,000,000 terms in genomics, proteomics, and medical genetics, derived from multiple large-scale validated datasets and scientific publications. GP-GPT demonstrates proficiency in accurately retrieving medical genetics information and performing common genomics analysis tasks, such as genomics information retrieval and relationship determination. Comparative experiments across domain-specific tasks reveal that GP-GPT outperforms state-of-the-art LLMs, including Llama2, Llama3 and GPT-4. These results highlight GP-GPT's potential to enhance genetic disease relation research and facilitate accurate and efficient analysis in the fields of genomics and medical genetics. Our investigation demonstrated the subtle changes of bio-factor entities' representations in the GP-GPT, which suggested the opportunities for the application of LLMs to advancing gene-phenotype research.

Modern ML applications increasingly rely on complex deep learning models and large datasets. There has been an exponential growth in the amount of computation needed to train the largest models. Therefore, to scale computation and data, these models are inevitably trained in a distributed manner in clusters of nodes, and their updates are aggregated before being applied to the model. However, a distributed setup is prone to Byzantine failures of individual nodes, components, and software. With data augmentation added to these settings, there is a critical need for robust and efficient aggregation systems. We define the quality of workers as reconstruction ratios in (0,1], and formulate aggregation as a Maximum Likelihood Estimation procedure using Beta densities. We show that the Regularized form of log-likelihood wrt subspace can be approximately solved using iterative least squares solver, and provide convergence guarantees using recent Convex Optimization landscape results. Our empirical findings demonstrate that our approach significantly enhances the robustness of state-of-the-art Byzantine resilient aggregators. We evaluate our method in a distributed setup with a parameter server, and show simultaneous improvements in communication efficiency and accuracy across various tasks. The code is publicly available at https://github.com/hamidralmasi/FlagAggregator

Hit-like molecular generation with therapeutic potential is essential for target-specific drug discovery. However, the field lacks heterogeneous data and unified frameworks for integrating diverse molecular representations. To bridge this gap, we introduce TextOmics, a pioneering benchmark that establishes one-to-one correspondences between omics expressions and molecular textual descriptions. TextOmics provides a heterogeneous dataset that facilitates molecular generation through representations alignment. Built upon this foundation, we propose ToDi, a generative framework that jointly conditions on omics expressions and molecular textual descriptions to produce biologically relevant, chemically valid, hit-like molecules. ToDi leverages two encoders (OmicsEn and TextEn) to capture multi-level biological and semantic associations, and develops conditional diffusion (DiffGen) for controllable generation. Extensive experiments confirm the effectiveness of TextOmics and demonstrate ToDi outperforms existing state-of-the-art approaches, while also showcasing remarkable potential in zero-shot therapeutic molecular generation. Sources are available at: https://github.com/hala-ToDi.

Effective DNA embedding remains crucial in genomic analysis, particularly in scenarios lacking labeled data for model fine-tuning, despite the significant advancements in genome foundation models. A prime example is metagenomics binning, a critical process in microbiome research that aims to group DNA sequences by their species from a complex mixture of DNA sequences derived from potentially thousands of distinct, often uncharacterized species. To fill the lack of effective DNA embedding models, we introduce DNABERT-S, a genome foundation model that specializes in creating species-aware DNA embeddings. To encourage effective embeddings to error-prone long-read DNA sequences, we introduce Manifold Instance Mixup (MI-Mix), a contrastive objective that mixes the hidden representations of DNA sequences at randomly selected layers and trains the model to recognize and differentiate these mixed proportions at the output layer. We further enhance it with the proposed Curriculum Contrastive Learning (C^2LR) strategy. Empirical results on 18 diverse datasets showed DNABERT-S's remarkable performance. It outperforms the top baseline's performance in 10-shot species classification with just a 2-shot training while doubling the Adjusted Rand Index (ARI) in species clustering and substantially increasing the number of correctly identified species in metagenomics binning. The code, data, and pre-trained model are publicly available at https://github.com/Zhihan1996/DNABERT_S.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

Large language models (LLM) have become a critical component in many applications of machine learning. However, standard approaches to training LLM require a large number of tightly interconnected accelerators, with devices exchanging gradients and other intermediate states at each optimization step. While it is difficult to build and maintain a single computing cluster hosting many accelerators, it might be easier to find several computing clusters each hosting a smaller number of devices. In this work, we propose a distributed optimization algorithm, Distributed Low-Communication (DiLoCo), that enables training of language models on islands of devices that are poorly connected. The approach is a variant of federated averaging, where the number of inner steps is large, the inner optimizer is AdamW, and the outer optimizer is Nesterov momentum. On the widely used C4 dataset, we show that DiLoCo on 8 workers performs as well as fully synchronous optimization while communicating 500 times less. DiLoCo exhibits great robustness to the data distribution of each worker. It is also robust to resources becoming unavailable over time, and vice versa, it can seamlessly leverage resources that become available during training.

This systematic review explores the application of Large Language Models (LLMs) in Combinatorial Optimization (CO). We report our findings using the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. We conduct a literature search via Scopus and Google Scholar, examining over 2,000 publications. We assess publications against four inclusion and four exclusion criteria related to their language, research focus, publication year, and type. Eventually, we select 103 studies. We classify these studies into semantic categories and topics to provide a comprehensive overview of the field, including the tasks performed by LLMs, the architectures of LLMs, the existing datasets specifically designed for evaluating LLMs in CO, and the field of application. Finally, we identify future directions for leveraging LLMs in this field.

Generative modeling of discrete variables is challenging yet crucial for applications in natural language processing and biological sequence design. We introduce the Shortlisting Model (SLM), a novel simplex-based diffusion model inspired by progressive candidate pruning. SLM operates on simplex centroids, reducing generation complexity and enhancing scalability. Additionally, SLM incorporates a flexible implementation of classifier-free guidance, enhancing unconditional generation performance. Extensive experiments on DNA promoter and enhancer design, protein design, character-level and large-vocabulary language modeling demonstrate the competitive performance and strong potential of SLM. Our code can be found at https://github.com/GenSI-THUAIR/SLM

Mining parallel document pairs poses a significant challenge because existing sentence embedding models often have limited context windows, preventing them from effectively capturing document-level information. Another overlooked issue is the lack of concrete evaluation benchmarks comprising high-quality parallel document pairs for assessing document-level mining approaches, particularly for Indic languages. In this study, we introduce Pralekha, a large-scale benchmark for document-level alignment evaluation. Pralekha includes over 2 million documents, with a 1:2 ratio of unaligned to aligned pairs, covering 11 Indic languages and English. Using Pralekha, we evaluate various document-level mining approaches across three dimensions: the embedding models, the granularity levels, and the alignment algorithm. To address the challenge of aligning documents using sentence and chunk-level alignments, we propose a novel scoring method, Document Alignment Coefficient (DAC). DAC demonstrates substantial improvements over baseline pooling approaches, particularly in noisy scenarios, achieving average gains of 20-30% in precision and 15-20% in F1 score. These results highlight DAC's effectiveness in parallel document mining for Indic languages.

Large language models (LLMs) have demonstrated remarkable success as foundational models, benefiting various downstream applications through fine-tuning. Recent studies on loss scaling have demonstrated the superior performance of larger LLMs compared to their smaller counterparts. Nevertheless, training LLMs with billions of parameters poses significant challenges and requires considerable computational resources. For example, training a one trillion parameter GPT-style model on 20 trillion tokens requires a staggering 120 million exaflops of computation. This research explores efficient distributed training strategies to extract this computation from Frontier, the world's first exascale supercomputer dedicated to open science. We enable and investigate various model and data parallel training techniques, such as tensor parallelism, pipeline parallelism, and sharded data parallelism, to facilitate training a trillion-parameter model on Frontier. We empirically assess these techniques and their associated parameters to determine their impact on memory footprint, communication latency, and GPU's computational efficiency. We analyze the complex interplay among these techniques and find a strategy to combine them to achieve high throughput through hyperparameter tuning. We have identified efficient strategies for training large LLMs of varying sizes through empirical analysis and hyperparameter tuning. For 22 Billion, 175 Billion, and 1 Trillion parameters, we achieved GPU throughputs of 38.38%, 36.14%, and 31.96%, respectively. For the training of the 175 Billion parameter model and the 1 Trillion parameter model, we achieved 100% weak scaling efficiency on 1024 and 3072 MI250X GPUs, respectively. We also achieved strong scaling efficiencies of 89% and 87% for these two models.

Data selection is crucial for optimizing language model (LM) performance on specific tasks, yet most existing methods fail to effectively consider the target task distribution. Current approaches either ignore task-specific requirements entirely or rely on approximations that fail to capture the nuanced patterns needed for tasks like Autoformalization or code generation. Methods that do consider the target distribution often rely on simplistic, sometimes noisy, representations, like hashed n-gram features, which can lead to collisions and introduce noise. We introduce ZIP-FIT, a data selection framework that uses gzip compression to directly measure alignment between potential training data and the target task distribution. In extensive evaluations on Autoformalization and Python code generation, ZIP-FIT significantly outperforms leading baselines like DSIR and D4. Models trained on ZIP-FIT-selected data achieve their lowest cross-entropy loss up to 85.1\% faster than baselines, demonstrating that better task alignment leads to more efficient learning. In addition, ZIP-FIT performs selection up to 65.8\% faster than DSIR and two orders of magnitude faster than D4. Notably, ZIP-FIT shows that smaller, well-aligned datasets often outperform larger but less targeted ones, demonstrating that a small amount of higher quality data is superior to a large amount of lower quality data. Our results imply that task-aware data selection is crucial for efficient domain adaptation, and that compression offers a principled way to measure task alignment. By showing that targeted data selection can dramatically improve task-specific performance, our work provides new insights into the relationship between data quality, task alignment, and model learning efficiency.

Large language models (LLMs) show strong performance across natural language processing (NLP), mathematical reasoning, and programming, and recent large reasoning models (LRMs) further emphasize explicit reasoning. Yet their computational limits, particularly spatial complexity constrained by finite context windows, remain poorly understood. While recent works often focus on problems within the NP complexity class, we push the boundary by introducing a novel benchmark grounded in two PSPACE-complete regular expression (regex) problems: equivalence decision (RegexEQ) and minimization (RegexMin). PSPACE-complete problems serve as a more rigorous standard for assessing computational capacity, as their solutions require massive search space exploration. We perform a double-exponential space exploration to construct a labeled dataset of over a million regex instances with a sound filtering process to build the benchmark. We conduct extensive evaluations on 6 LLMs and 5 LRMs of varying scales, revealing common failure patterns such as verbosity and repetition. With its well-defined structure and quantitative evaluation metrics, this work presents the first empirical investigation into the spatial computational limitations of LLMs and LRMs, offering a new framework for evaluating their advanced reasoning capabilities. Our code is available at https://github.com/hyundong98/RegexPSPACE .

This work introduces Salamandra, a suite of open-source decoder-only large language models available in three different sizes: 2, 7, and 40 billion parameters. The models were trained from scratch on highly multilingual data that comprises text in 35 European languages and code. Our carefully curated corpus is made exclusively from open-access data compiled from a wide variety of sources. Along with the base models, supplementary checkpoints that were fine-tuned on public-domain instruction data are also released for chat applications. Additionally, we also share our preliminary experiments on multimodality, which serve as proof-of-concept to showcase potential applications for the Salamandra family. Our extensive evaluations on multilingual benchmarks reveal that Salamandra has strong capabilities, achieving competitive performance when compared to similarly sized open-source models. We provide comprehensive evaluation results both on standard downstream tasks as well as key aspects related to bias and safety.With this technical report, we intend to promote open science by sharing all the details behind our design choices, data curation strategy and evaluation methodology. In addition to that, we deviate from the usual practice by making our training and evaluation scripts publicly accessible. We release all models under a permissive Apache 2.0 license in order to foster future research and facilitate commercial use, thereby contributing to the open-source ecosystem of large language models.

This report presents the Prime Collective Communications Library (PCCL), a novel fault-tolerant collective communication library designed for distributed ML workloads over the public internet. PCCL introduces a new programming model that enables dynamic peer joining and failure recovery. The library implements efficient collective operations like all-reduce while providing robust fault tolerance mechanisms that allow the system to continue operating even when peers fail or join during ongoing operations. We demonstrate that PCCL's design enables practical solutions to dynamic membership challenges in workloads with repeated operations and deterministic state advancement. Our implementation passes extensive stress tests across all major operating systems, showing reliable operation even under rapid peer churn and concurrent collective operations. By dispatching to multiple connections, we can efficiently utilize cross-continental long-fat-pipe TCP WAN links, in our experiments achieving up to 45 Gbit/s of bandwidth utilization across Europe and 25 Gbit/s across North America and Europe. PCCL's architecture enables easy implementation of distributed low-communication optimization strategies like DiLoCo, which significantly reduce communication frequency. Combined with quantization, this leads to a significant reduction in the bandwidth required for distributed training workloads. PCCL also allows for concurrent collective operations, which enables optimization strategies like async DiLoCo, which can completely hide communication overhead by implementing one-step delayed parameter updates. PCCL can facilitate exact bit-parity of the shared state across peers in all cases induced by graceful or abrupt peer churn. While PCCL exposes a C99 API, Python bindings are available which are compatible with PyTorch alongside FSDP. PCCL is available under the open source MIT license.

Pre-trained language models like ChatGPT have significantly improved code generation. As these models scale up, there is an increasing need for the output to handle more intricate tasks. Moreover, in bioinformatics, generating functional programs poses additional notable challenges due to the amount of domain knowledge, the need for complicated data operations, and intricate functional dependencies between the operations. Here, we present BioCoder, a benchmark developed to evaluate existing pre-trained models in generating bioinformatics code. In relation to function-code generation, BioCoder covers potential package dependencies, class declarations, and global variables. It incorporates 1026 functions and 1243 methods in Python and Java from GitHub and 253 examples from the Rosalind Project. BioCoder incorporates a fuzz-testing framework for evaluation, and we have applied it to evaluate many models including InCoder, CodeGen, CodeGen2, SantaCoder, StarCoder, StarCoder+, InstructCodeT5+, and ChatGPT. Our detailed analysis of these models emphasizes the importance of domain knowledge, pragmatic code generation, and contextual understanding. Our dataset, benchmark, Docker images, and scripts required for testing are all available at https://github.com/gersteinlab/biocoder.

We study the efficiency of multi-vector retrieval methods like ColBERT and its recent variant XTR. We introduce WARP, a retrieval engine that drastically improves the efficiency of XTR-based ColBERT retrievers through three key innovations: (1) WARP_SELECT for dynamic similarity imputation, (2) implicit decompression to bypass costly vector reconstruction, and (3) a two-stage reduction process for efficient scoring. Combined with optimized C++ kernels and specialized inference runtimes, WARP reduces end-to-end latency by 41x compared to XTR's reference implementation and thereby achieves a 3x speedup over PLAID from the the official ColBERT implementation. We study the efficiency of multi-vector retrieval methods like ColBERT and its recent variant XTR. We introduce WARP, a retrieval engine that drastically improves the efficiency of XTR-based ColBERT retrievers through three key innovations: (1) WARP_SELECT for dynamic similarity imputation, (2) implicit decompression during retrieval, and (3) a two-stage reduction process for efficient scoring. Thanks also to highly-optimized C++ kernels and to the adoption of specialized inference runtimes, WARP can reduce end-to-end query latency relative to XTR's reference implementation by 41x. And it thereby achieves a 3x speedup over the official ColBERTv2 PLAID engine, while preserving retrieval quality.

Despite the substantial success of Information Retrieval (IR) in various NLP tasks, most IR systems predominantly handle queries and corpora in natural language, neglecting the domain of code retrieval. Code retrieval is critically important yet remains under-explored, with existing methods and benchmarks inadequately representing the diversity of code in various domains and tasks. Addressing this gap, we present \name (Code Information Retrieval Benchmark), a robust and comprehensive benchmark specifically designed to assess code retrieval capabilities. \name comprises ten meticulously curated code datasets, spanning eight distinctive retrieval tasks across seven diverse domains. We first discuss the construction of \name and its diverse dataset composition. Further, we evaluate nine widely used retrieval models using \name, uncovering significant difficulties in performing code retrieval tasks even with state-of-the-art systems. To facilitate easy adoption and integration within existing research workflows, \name has been developed as a user-friendly Python framework, readily installable via pip. It shares same data schema as other popular benchmarks like MTEB and BEIR, enabling seamless cross-benchmark evaluations. Through \name, we aim to invigorate research in the code retrieval domain, providing a versatile benchmarking tool that encourages further development and exploration of code retrieval systems\url{ https://github.com/CoIR-team/coir}.

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

From professional research to everyday planning, many tasks are bottlenecked by wide-scale information seeking, which is more repetitive than cognitively complex. With the rapid development of Large Language Models (LLMs), automated search agents powered by LLMs offer a promising solution to liberate humans from this tedious work. However, the capability of these agents to perform such "wide-context" collection reliably and completely remains largely unevaluated due to a lack of suitable benchmarks. To bridge this gap, we introduce WideSearch, a new benchmark engineered to evaluate agent reliability on these large-scale collection tasks. The benchmark features 200 manually curated questions (100 in English, 100 in Chinese) from over 15 diverse domains, grounded in real user queries. Each task requires agents to collect large-scale atomic information, which could be verified one by one objectively, and arrange it into a well-organized output. A rigorous five-stage quality control pipeline ensures the difficulty, completeness, and verifiability of the dataset. We benchmark over 10 state-of-the-art agentic search systems, including single-agent, multi-agent frameworks, and end-to-end commercial systems. Most systems achieve overall success rates near 0\%, with the best performer reaching just 5\%. However, given sufficient time, cross-validation by multiple human testers can achieve a near 100\% success rate. These results demonstrate that present search agents have critical deficiencies in large-scale information seeking, underscoring urgent areas for future research and development in agentic search. Our dataset, evaluation pipeline, and benchmark results have been publicly released at https://widesearch-seed.github.io/

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, resulting in inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that samples from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant, Diffusion Tree Search (DTS^star), performs a global search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to 10times less compute. In text-to-image generation and language completion tasks, DTS^star effectively searches for high reward samples that match best-of-N with up to 5times less compute. By reusing information from previous generations, we get an anytime algorithm that turns additional compute into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

During a virus's evolution,various regions of the genome are subjected to distinct levels of functional constraints.Combined with factors like codon bias and DNA repair efficiency,these constraints contribute to unique mutation patterns within the genome or a specific gene. In this project, we harnessed the power of Large Language Models(LLMs) to predict the evolution of SARS-CoV-2. By treating the mutation process from one generation to the next as a translation task, we trained a transformer model, called VirusT5, to capture the mutation patterns underlying SARS-CoV-2 evolution. We evaluated the VirusT5's ability to detect these mutation patterns including its ability to identify mutation hotspots and explored the potential of using VirusT5 to predict future virus variants. Our findings demonstrate the feasibility of using a large language model to model viral evolution as a translation process. This study establishes the groundbreaking concept of "mutation-as-translation," paving the way for new methodologies and tools for combating virus threats

We propose a new localized inference algorithm for answering marginalization queries in large graphical models with the correlation decay property. Given a query variable and a large graphical model, we define a much smaller model in a local region around the query variable in the target model so that the marginal distribution of the query variable can be accurately approximated. We introduce two approximation error bounds based on the Dobrushin's comparison theorem and apply our bounds to derive a greedy expansion algorithm that efficiently guides the selection of neighbor nodes for localized inference. We verify our theoretical bounds on various datasets and demonstrate that our localized inference algorithm can provide fast and accurate approximation for large graphical models.

Large Language Models (LLMs) and other large foundation models have achieved noteworthy success, but their size exacerbates existing resource consumption and latency challenges. In particular, the large-scale deployment of these models is hindered by the significant resource requirements during inference. In this paper, we study two approaches for mitigating these challenges: employing a cache to store previous queries and learning a model multiplexer to choose from an ensemble of models for query processing. Theoretically, we provide an optimal algorithm for jointly optimizing both approaches to reduce the inference cost in both offline and online tabular settings. By combining a caching algorithm, namely Greedy Dual Size with Frequency (GDSF) or Least Expected Cost (LEC), with a model multiplexer, we achieve optimal rates in both offline and online settings. Empirically, simulations show that the combination of our caching and model multiplexing algorithms greatly improves over the baselines, with up to 50times improvement over the baseline when the ratio between the maximum cost and minimum cost is 100. Experiments on real datasets show a 4.3times improvement in FLOPs over the baseline when the ratio for FLOPs is 10, and a 1.8times improvement in latency when the ratio for average latency is 1.85.

Distributed inference of large language models (LLMs) can introduce overheads of up to 20% even over GPUs connected via high-speed interconnects such as NVLINK. Multiple techniques have been proposed to mitigate these overheads by decomposing computations into finer-grained tasks and overlapping communication with sub-tasks as they complete. However, fine-grained decomposition of a large computation into many smaller computations on GPUs results in overheads. Further, the communication itself uses many streaming multiprocessors (SMs), adding to the overhead. We present TokenWeave to address these challenges. TokenWeave proposes a Token-Splitting technique that divides the tokens in the inference batch into two approximately equal subsets in a wave-aware manner. The computation of one subset is then overlapped with the communication of the other. In addition, TokenWeave optimizes the order of the layer normalization computation with respect to communication operations and implements a novel fused AllReduce-RMSNorm kernel carefully leveraging Multimem instruction support available on NVIDIA Hopper GPUs. These optimizations allow TokenWeave to perform communication and RMSNorm using only 2-8 SMs. Moreover, our kernel enables the memory bound RMSNorm to be overlapped with the other batch's computation, providing additional gains. Our evaluations demonstrate up to 29% latency gains and up to 26% throughput gains across multiple models and workloads. In several settings, TokenWeave results in better performance compared to an equivalent model with all communication removed.

Despite the success of text retrieval in many NLP tasks, code retrieval remains a largely underexplored area. Most text retrieval systems are tailored for natural language queries, often neglecting the specific challenges of retrieving code. This gap leaves existing models unable to effectively capture the diversity of programming languages and tasks across different domains, highlighting the need for more focused research in code retrieval. To address this, we introduce CodeXEmbed, a family of large-scale code embedding models ranging from 400M to 7B parameters. Our novel training pipeline unifies multiple programming languages and transforms various code-related tasks into a common retrieval framework, enhancing model generalizability and retrieval performance. Our 7B model sets a new state-of-the-art (SOTA) in code retrieval, outperforming the previous leading model, Voyage-Code, by over 20% on CoIR benchmark. In addition to excelling in code retrieval, our models demonstrate competitive performance on the widely adopted BeIR text retrieval benchmark, offering versatility across domains. Experimental results demonstrate that improving retrieval performance significantly enhances end-to-end Retrieval-Augmented Generation (RAG) performance for code-related tasks.

We present GSPMD, an automatic, compiler-based parallelization system for common machine learning computations. It allows users to write programs in the same way as for a single device, then give hints through a few annotations on how to distribute tensors, based on which GSPMD will parallelize the computation. Its representation of partitioning is simple yet general, allowing it to express different or mixed paradigms of parallelism on a wide variety of models. GSPMD infers the partitioning for every operator based on limited user annotations, making it convenient to scale existing single-device programs. It solves several technical challenges for production usage, allowing GSPMD to achieve 50% to 62% compute utilization on up to 2048 Cloud TPUv3 cores for models with up to one trillion parameters.

Vector databases typically rely on approximate nearest neighbor (ANN) search to retrieve the top-k closest vectors to a query in embedding space. While effective, this approach often yields semantically redundant results, missing the diversity and contextual richness required by applications such as retrieval-augmented generation (RAG), multi-hop QA, and memory-augmented agents. We introduce a new retrieval paradigm: semantic compression, which aims to select a compact, representative set of vectors that captures the broader semantic structure around a query. We formalize this objective using principles from submodular optimization and information geometry, and show that it generalizes traditional top-k retrieval by prioritizing coverage and diversity. To operationalize this idea, we propose graph-augmented vector retrieval, which overlays semantic graphs (e.g., kNN or knowledge-based links) atop vector spaces to enable multi-hop, context-aware search. We theoretically analyze the limitations of proximity-based retrieval under high-dimensional concentration and highlight how graph structures can improve semantic coverage. Our work outlines a foundation for meaning-centric vector search systems, emphasizing hybrid indexing, diversity-aware querying, and structured semantic retrieval. We make our implementation publicly available to foster future research in this area.

Extending the context length (i.e., the maximum supported sequence length) of LLMs is of paramount significance. To facilitate long context training of LLMs, sequence parallelism has emerged as an essential technique, which scatters each input sequence across multiple devices and necessitates communication to process the sequence. In essence, existing sequence parallelism methods assume homogeneous sequence lengths (i.e., all input sequences are equal in length) and therefore leverages a single, static scattering strategy for all input sequences. However, in reality, the sequence lengths in LLM training corpora exhibit substantial variability, often following a long-tail distribution, which leads to workload heterogeneity. In this paper, we show that employing a single, static strategy results in inefficiency and resource under-utilization, highlighting the need for adaptive approaches to handle the heterogeneous workloads across sequences. To address this, we propose a heterogeneity-adaptive sequence parallelism method. For each training step, our approach captures the variability in sequence lengths and assigns the optimal combination of scattering strategies based on workload characteristics. We model this problem as a linear programming optimization and design an efficient and effective solver to find the optimal solution. Furthermore, we implement our method in a high-performance system that supports adaptive parallelization in distributed LLM training. Experimental results demonstrate that our system outperforms state-of-the-art training frameworks by up to 1.98x.

Speculative decoding (SD) accelerates Large Language Model (LLM) generation by using an efficient draft model to propose the next few tokens, which are verified by the LLM in a single forward call, reducing latency while preserving its outputs. We focus on retrieval-based SD where the draft model retrieves the next tokens from a non-parametric datastore. Sparse retrieval (REST), which operates on the surface form of strings, is currently the dominant paradigm due to its simplicity and scalability. However, its effectiveness is limited due to the usage of short contexts and exact string matching. Instead, we introduce Dense Retrieval for Speculative Decoding (DReSD), a novel framework that uses approximate nearest neighbour search with contextualised token embeddings to retrieve the most semantically relevant token sequences for SD. Extensive experiments show that DReSD achieves (on average) 87% higher acceptance rates, 65% longer accepted tokens and 19% faster generation speeds compared to sparse retrieval (REST).

In this work, we dive into the fundamental challenges of evaluating Text2SQL solutions and highlight potential failure causes and the potential risks of relying on aggregate metrics in existing benchmarks. We identify two largely unaddressed limitations in current open benchmarks: (1) data quality issues in the evaluation data, mainly attributed to the lack of capturing the probabilistic nature of translating a natural language description into a structured query (e.g., NL ambiguity), and (2) the bias introduced by using different match functions as approximations for SQL equivalence. To put both limitations into context, we propose a unified taxonomy of all Text2SQL limitations that can lead to both prediction and evaluation errors. We then motivate the taxonomy by providing a survey of Text2SQL limitations using state-of-the-art Text2SQL solutions and benchmarks. We describe the causes of limitations with real-world examples and propose potential mitigation solutions for each category in the taxonomy. We conclude by highlighting the open challenges encountered when deploying such mitigation strategies or attempting to automatically apply the taxonomy.

The imperative need to scale computation across numerous nodes highlights the significance of efficient parallel computing, particularly in the realm of Message Passing Interface (MPI) integration. The challenging parallel programming task of generating MPI-based parallel programs has remained unexplored. This study first investigates the performance of state-of-the-art language models in generating MPI-based parallel programs. Findings reveal that widely used models such as GPT-3.5 and PolyCoder (specialized multi-lingual code models) exhibit notable performance degradation, when generating MPI-based programs compared to general-purpose programs. In contrast, domain-specific models such as MonoCoder, which are pretrained on MPI-related programming languages of C and C++, outperform larger models. Subsequently, we introduce a dedicated downstream task of MPI-based program generation by fine-tuning MonoCoder on HPCorpusMPI. We call the resulting model as MPIrigen. We propose an innovative preprocessing for completion only after observing the whole code, thus enabling better completion with a wider context. Comparative analysis against GPT-3.5 zero-shot performance, using a novel HPC-oriented evaluation method, demonstrates that MPIrigen excels in generating accurate MPI functions up to 0.8 accuracy in location and function predictions, and with more than 0.9 accuracy for argument predictions. The success of this tailored solution underscores the importance of domain-specific fine-tuning in optimizing language models for parallel computing code generation, paving the way for a new generation of automatic parallelization tools. The sources of this work are available at our GitHub MPIrigen repository: https://github.com/Scientific-Computing-Lab-NRCN/MPI-rigen

This work aims to tackle the challenging heterogeneous graph encoding problem in the text-to-SQL task. Previous methods are typically node-centric and merely utilize different weight matrices to parameterize edge types, which 1) ignore the rich semantics embedded in the topological structure of edges, and 2) fail to distinguish local and non-local relations for each node. To this end, we propose a Line Graph Enhanced Text-to-SQL (LGESQL) model to mine the underlying relational features without constructing meta-paths. By virtue of the line graph, messages propagate more efficiently through not only connections between nodes, but also the topology of directed edges. Furthermore, both local and non-local relations are integrated distinctively during the graph iteration. We also design an auxiliary task called graph pruning to improve the discriminative capability of the encoder. Our framework achieves state-of-the-art results (62.8% with Glove, 72.0% with Electra) on the cross-domain text-to-SQL benchmark Spider at the time of writing.

When a human requests an LLM to complete a coding task using functionality from a large code repository, how do we provide context from the repo to the LLM? One approach is to add the entire repo to the LLM's context window. However, most tasks involve only fraction of symbols from a repo, longer contexts are detrimental to the LLM's reasoning abilities, and context windows are not unlimited. Alternatively, we could emulate the human ability to navigate a large repo, pick out the right functionality, and form a plan to solve the task. We propose MutaGReP (Mutation-guided Grounded Repository Plan Search), an approach to search for plans that decompose a user request into natural language steps grounded in the codebase. MutaGReP performs neural tree search in plan space, exploring by mutating plans and using a symbol retriever for grounding. On the challenging LongCodeArena benchmark, our plans use less than 5% of the 128K context window for GPT-4o but rival the coding performance of GPT-4o with a context window filled with the repo. Plans produced by MutaGReP allow Qwen 2.5 Coder 32B and 72B to match the performance of GPT-4o with full repo context and enable progress on the hardest LongCodeArena tasks. Project page: zaidkhan.me/MutaGReP

Attention-based models trained on protein sequences have demonstrated incredible success at classification and generation tasks relevant for artificial intelligence-driven protein design. However, we lack a sufficient understanding of how very large-scale models and data play a role in effective protein model development. We introduce a suite of protein language models, named ProGen2, that are scaled up to 6.4B parameters and trained on different sequence datasets drawn from over a billion proteins from genomic, metagenomic, and immune repertoire databases. ProGen2 models show state-of-the-art performance in capturing the distribution of observed evolutionary sequences, generating novel viable sequences, and predicting protein fitness without additional finetuning. As large model sizes and raw numbers of protein sequences continue to become more widely accessible, our results suggest that a growing emphasis needs to be placed on the data distribution provided to a protein sequence model. We release the ProGen2 models and code at https://github.com/salesforce/progen.

Proteins are essential to life's processes, underpinning evolution and diversity. Advances in sequencing technology have revealed millions of proteins, underscoring the need for sophisticated pre-trained protein models for biological analysis and AI development. Facebook's ESM2, the most advanced protein language model to date, leverages a masked prediction task for unsupervised learning, crafting amino acid representations with notable biochemical accuracy. Yet, it lacks in delivering functional protein insights, signaling an opportunity for enhancing representation quality.Our study addresses this gap by incorporating protein family classification into ESM2's training.This approach, augmented with Community Propagation-Based Clustering Algorithm, improves global protein representations, while a contextual prediction task fine-tunes local amino acid accuracy. Significantly, our model achieved state-of-the-art results in several downstream experiments, demonstrating the power of combining global and local methodologies to substantially boost protein representation quality.

We combine beam search with the probabilistic pruning technique of nucleus sampling to create two deterministic nucleus search algorithms for natural language generation. The first algorithm, p-exact search, locally prunes the next-token distribution and performs an exact search over the remaining space. The second algorithm, dynamic beam search, shrinks and expands the beam size according to the entropy of the candidate's probability distribution. Despite the probabilistic intuition behind nucleus search, experiments on machine translation and summarization benchmarks show that both algorithms reach the same performance levels as standard beam search.

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the generation of high-quality protein sequences. Specifically, we adopt a suite of pre-trained LLMs, including Mistral-7B1, Llama-2-7B2, Llama-3-8B3, and gemma-7B4, to produce valid protein sequences. All of these models are publicly available.5 Unlike previous work in this field, our approach utilizes a relatively small dataset comprising 42,000 distinct human protein sequences. We retrain these models to process protein-related data, ensuring the generation of biologically feasible protein structures. Our findings demonstrate that even with limited data, the adapted models exhibit efficiency comparable to established protein-focused models such as ProGen varieties, ProtGPT2, and ProLLaMA, which were trained on millions of protein sequences. To validate and quantify the performance of our models, we conduct comparative analyses employing standard metrics such as pLDDT, RMSD, TM-score, and REU. Furthermore, we commit to making the trained versions of all four models publicly available, fostering greater transparency and collaboration in the field of computational biology.

The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages on memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign operator in Lion, our Distributed Lion only requires communicating binary or lower-precision vectors between workers to the center server, significantly reducing the communication cost. Our theoretical analysis confirms Distributed Lion's convergence properties. Empirical results demonstrate its robustness across a range of tasks, worker counts, and batch sizes, on both vision and language problems. Notably, Distributed Lion attains comparable performance to standard Lion or AdamW optimizers applied on aggregated gradients, but with significantly reduced communication bandwidth. This feature is particularly advantageous for training large models. In addition, we also demonstrate that Distributed Lion presents a more favorable performance-bandwidth balance compared to existing efficient distributed methods such as deep gradient compression and ternary gradients.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Machine learning has emerged as a powerful tool for scientific discovery, enabling researchers to extract meaningful insights from complex datasets. For instance, it has facilitated the identification of disease-predictive genes from gene expression data, significantly advancing healthcare. However, the traditional process for analyzing such datasets demands substantial human effort and expertise for the data selection, processing, and analysis. To address this challenge, we introduce a novel framework, a Team of AI-made Scientists (TAIS), designed to streamline the scientific discovery pipeline. TAIS comprises simulated roles, including a project manager, data engineer, and domain expert, each represented by a Large Language Model (LLM). These roles collaborate to replicate the tasks typically performed by data scientists, with a specific focus on identifying disease-predictive genes. Furthermore, we have curated a benchmark dataset to assess TAIS's effectiveness in gene identification, demonstrating our system's potential to significantly enhance the efficiency and scope of scientific exploration. Our findings represent a solid step towards automating scientific discovery through large language models.

The task of Prior Case Retrieval (PCR) in the legal domain is about automatically citing relevant (based on facts and precedence) prior legal cases in a given query case. To further promote research in PCR, in this paper, we propose a new large benchmark (in English) for the PCR task: IL-PCR (Indian Legal Prior Case Retrieval) corpus. Given the complex nature of case relevance and the long size of legal documents, BM25 remains a strong baseline for ranking the cited prior documents. In this work, we explore the role of events in legal case retrieval and propose an unsupervised retrieval method-based pipeline U-CREAT (Unsupervised Case Retrieval using Events Extraction). We find that the proposed unsupervised retrieval method significantly increases performance compared to BM25 and makes retrieval faster by a considerable margin, making it applicable to real-time case retrieval systems. Our proposed system is generic, we show that it generalizes across two different legal systems (Indian and Canadian), and it shows state-of-the-art performance on the benchmarks for both the legal systems (IL-PCR and COLIEE corpora).

In this paper, we propose a new class of metric for table structure recognition (TSR) evaluation, called grid table similarity (GriTS). Unlike prior metrics, GriTS evaluates the correctness of a predicted table directly in its natural form as a matrix. To create a similarity measure between matrices, we generalize the two-dimensional largest common substructure (2D-LCS) problem, which is NP-hard, to the 2D most similar substructures (2D-MSS) problem and propose a polynomial-time heuristic for solving it. This algorithm produces both an upper and a lower bound on the true similarity between matrices. We show using evaluation on a large real-world dataset that in practice there is almost no difference between these bounds. We compare GriTS to other metrics and empirically validate that matrix similarity exhibits more desirable behavior than alternatives for TSR performance evaluation. Finally, GriTS unifies all three subtasks of cell topology recognition, cell location recognition, and cell content recognition within the same framework, which simplifies the evaluation and enables more meaningful comparisons across different types of TSR approaches. Code will be released at https://github.com/microsoft/table-transformer.

Diffusion large language models (dLLMs) have recently drawn considerable attention within the research community as a promising alternative to autoregressive generation, offering parallel token prediction and lower inference latency. Yet, their parallel decoding potential remains largely underexplored, as existing open-source models still require nearly token-length decoding steps to ensure performance. To address this, we introduce dParallel, a simple and effective method that unlocks the inherent parallelism of dLLMs for fast sampling. We identify that the key bottleneck to parallel decoding arises from the sequential certainty convergence for masked tokens. Building on this insight, we introduce the core of our approach: certainty-forcing distillation, a novel training strategy that distills the model to follow its original sampling trajectories while enforcing it to achieve high certainty on masked tokens more rapidly and in parallel. Extensive experiments across various benchmarks demonstrate that our method can dramatically reduce the number of decoding steps while maintaining performance. When applied to the LLaDA-8B-Instruct model, dParallel reduces decoding steps from 256 to 30 on GSM8K, achieving an 8.5x speedup without performance degradation. On the MBPP benchmark, it cuts decoding steps from 256 to 24, resulting in a 10.5x speedup while maintaining accuracy. Our code is available at https://github.com/czg1225/dParallel

Language models have been effective in a wide range of applications, yet the most sophisticated models are often proprietary. For example, GPT-4 by OpenAI and various models by Anthropic are expensive and consume substantial energy. In contrast, the open-source community has produced competitive models, like Llama3. Furthermore, niche-specific smaller language models, such as those tailored for legal, medical or financial tasks, have outperformed their proprietary counterparts. This paper introduces a novel approach that employs functional tokens to integrate multiple open-source models, each optimized for particular tasks. Our newly developed Octopus v4 model leverages functional tokens to intelligently direct user queries to the most appropriate vertical model and reformat the query to achieve the best performance. Octopus v4, an evolution of the Octopus v1, v2, and v3 models, excels in selection and parameter understanding and reformatting. Additionally, we explore the use of graph as a versatile data structure that effectively coordinates multiple open-source models by harnessing the capabilities of the Octopus model and functional tokens. Use our open-sourced GitHub (https://www.nexa4ai.com/) to try Octopus v4 models (https://huggingface.co/NexaAIDev/Octopus-v4), and contrite to a larger graph of language models. By activating models less than 10B parameters, we achieved SOTA MMLU score of 74.8 among the same level models.

Training of large language models (LLMs) is typically distributed across a large number of accelerators to reduce training time. Since internal states and parameter gradients need to be exchanged at each and every single gradient step, all devices need to be co-located using low-latency high-bandwidth communication links to support the required high volume of exchanged bits. Recently, distributed algorithms like DiLoCo have relaxed such co-location constraint: accelerators can be grouped into ``workers'', where synchronizations between workers only occur infrequently. This in turn means that workers can afford being connected by lower bandwidth communication links without affecting learning quality. However, in these methods, communication across workers still requires the same peak bandwidth as before, as the synchronizations require all parameters to be exchanged across all workers. In this paper, we improve DiLoCo in three ways. First, we synchronize only subsets of parameters in sequence, rather than all at once, which greatly reduces peak bandwidth. Second, we allow workers to continue training while synchronizing, which decreases wall clock time. Third, we quantize the data exchanged by workers, which further reduces bandwidth across workers. By properly combining these modifications, we show experimentally that we can distribute training of billion-scale parameters and reach similar quality as before, but reducing required bandwidth by two orders of magnitude.

Retrieval-Augmented Generation (RAG) systems are increasingly vital for navigating the ever-expanding body of scientific literature, particularly in high-stakes domains such as chemistry. Despite the promise of RAG, foundational design choices -- such as how documents are segmented and represented -- remain underexplored in domain-specific contexts. This study presents the first large-scale, systematic evaluation of chunking strategies and embedding models tailored to chemistry-focused RAG systems. We investigate 25 chunking configurations across five method families and evaluate 48 embedding models on three chemistry-specific benchmarks, including the newly introduced QuestChemRetrieval dataset. Our results reveal that recursive token-based chunking (specifically R100-0) consistently outperforms other approaches, offering strong performance with minimal resource overhead. We also find that retrieval-optimized embeddings -- such as Nomic and Intfloat E5 variants -- substantially outperform domain-specialized models like SciBERT. By releasing our datasets, evaluation framework, and empirical benchmarks, we provide actionable guidelines for building effective and efficient chemistry-aware RAG systems.

Recently the retrieval-augmented generation (RAG) paradigm has raised much attention for its potential in incorporating external knowledge into large language models (LLMs) without further training. While widely explored in natural language applications, its utilization in code generation remains under-explored. In this paper, we introduce Active Retrieval in Knowledge Soup (ARKS), an advanced strategy for generalizing large language models for code. In contrast to relying on a single source, we construct a knowledge soup integrating web search, documentation, execution feedback, and evolved code snippets. We employ an active retrieval strategy that iteratively refines the query and updates the knowledge soup. To assess the performance of ARKS, we compile a new benchmark comprising realistic coding problems associated with frequently updated libraries and long-tail programming languages. Experimental results on ChatGPT and CodeLlama demonstrate a substantial improvement in the average execution accuracy of ARKS on LLMs. The analysis confirms the effectiveness of our proposed knowledge soup and active retrieval strategies, offering rich insights into the construction of effective retrieval-augmented code generation (RACG) pipelines. Our model, code, and data are available at https://arks-codegen.github.io.

The distributed representation of symbols is one of the key technologies in machine learning systems today, playing a pivotal role in modern natural language processing. Traditional word embeddings associate a separate vector with each word. While this approach is simple and leads to good performance, it requires a lot of memory for representing a large vocabulary. To reduce the memory footprint, the default embedding layer in spaCy is a hash embeddings layer. It is a stochastic approximation of traditional embeddings that provides unique vectors for a large number of words without explicitly storing a separate vector for each of them. To be able to compute meaningful representations for both known and unknown words, hash embeddings represent each word as a summary of the normalized word form, subword information and word shape. Together, these features produce a multi-embedding of a word. In this technical report we lay out a bit of history and introduce the embedding methods in spaCy in detail. Second, we critically evaluate the hash embedding architecture with multi-embeddings on Named Entity Recognition datasets from a variety of domains and languages. The experiments validate most key design choices behind spaCy's embedders, but we also uncover a few surprising results.

MIRACL (Multilingual Information Retrieval Across a Continuum of Languages) is a multilingual dataset we have built for the WSDM 2023 Cup challenge that focuses on ad hoc retrieval across 18 different languages, which collectively encompass over three billion native speakers around the world. These languages have diverse typologies, originate from many different language families, and are associated with varying amounts of available resources -- including what researchers typically characterize as high-resource as well as low-resource languages. Our dataset is designed to support the creation and evaluation of models for monolingual retrieval, where the queries and the corpora are in the same language. In total, we have gathered over 700k high-quality relevance judgments for around 77k queries over Wikipedia in these 18 languages, where all assessments have been performed by native speakers hired by our team. Our goal is to spur research that will improve retrieval across a continuum of languages, thus enhancing information access capabilities for diverse populations around the world, particularly those that have been traditionally underserved. This overview paper describes the dataset and baselines that we share with the community. The MIRACL website is live at http://miracl.ai/.

We propose DyGFormer, a new Transformer-based architecture for dynamic graph learning. DyGFormer is conceptually simple and only needs to learn from nodes' historical first-hop interactions by: (1) a neighbor co-occurrence encoding scheme that explores the correlations of the source node and destination node based on their historical sequences; (2) a patching technique that divides each sequence into multiple patches and feeds them to Transformer, allowing the model to effectively and efficiently benefit from longer histories. We also introduce DyGLib, a unified library with standard training pipelines, extensible coding interfaces, and comprehensive evaluating protocols to promote reproducible, scalable, and credible dynamic graph learning research. By performing exhaustive experiments on thirteen datasets for dynamic link prediction and dynamic node classification tasks, we find that DyGFormer achieves state-of-the-art performance on most of the datasets, demonstrating its effectiveness in capturing nodes' correlations and long-term temporal dependencies. Moreover, some results of baselines are inconsistent with previous reports, which may be caused by their diverse but less rigorous implementations, showing the importance of DyGLib. All the used resources are publicly available at https://github.com/yule-BUAA/DyGLib.

Beam search is the default decoding strategy for many sequence generation tasks in NLP. The set of approximate K-best items returned by the algorithm is a useful summary of the distribution for many applications; however, the candidates typically exhibit high overlap and may give a highly biased estimate for expectations under our model. These problems can be addressed by instead using stochastic decoding strategies. In this work, we propose a new method for turning beam search into a stochastic process: Conditional Poisson stochastic beam search. Rather than taking the maximizing set at each iteration, we sample K candidates without replacement according to the conditional Poisson sampling design. We view this as a more natural alternative to Kool et. al. 2019's stochastic beam search (SBS). Furthermore, we show how samples generated under the CPSBS design can be used to build consistent estimators and sample diverse sets from sequence models. In our experiments, we observe CPSBS produces lower variance and more efficient estimators than SBS, even showing improvements in high entropy settings.

We consider the problem of graph matching, or learning vertex correspondence, between two correlated stochastic block models (SBMs). The graph matching problem arises in various fields, including computer vision, natural language processing and bioinformatics, and in particular, matching graphs with inherent community structure has significance related to de-anonymization of correlated social networks. Compared to the correlated Erdos-Renyi (ER) model, where various efficient algorithms have been developed, among which a few algorithms have been proven to achieve the exact matching with constant edge correlation, no low-order polynomial algorithm has been known to achieve exact matching for the correlated SBMs with constant correlation. In this work, we propose an efficient algorithm for matching graphs with community structure, based on the comparison between partition trees rooted from each vertex, by extending the idea of Mao et al. (2021) to graphs with communities. The partition tree divides the large neighborhoods of each vertex into disjoint subsets using their edge statistics to different communities. Our algorithm is the first low-order polynomial-time algorithm achieving exact matching between two correlated SBMs with high probability in dense graphs.

We introduce fast algorithms for correlation clustering with respect to the Min Max objective that provide constant factor approximations on complete graphs. Our algorithms are the first purely combinatorial approximation algorithms for this problem. We construct a novel semi-metric on the set of vertices, which we call the correlation metric, that indicates to our clustering algorithms whether pairs of nodes should be in the same cluster. The paper demonstrates empirically that, compared to prior work, our algorithms sacrifice little in the objective quality to obtain significantly better run-time. Moreover, our algorithms scale to larger networks that are effectively intractable for known algorithms.

Scholars studying organizations often work with multiple datasets lacking shared unique identifiers or covariates. In such situations, researchers may turn to approximate string matching methods to combine datasets. String matching, although useful, faces fundamental challenges. Even when two strings appear similar to humans, fuzzy matching often does not work because it fails to adapt to the informativeness of the character combinations presented. Worse, many entities have multiple names that are dissimilar (e.g., "Fannie Mae" and "Federal National Mortgage Association"), a case where string matching has little hope of succeeding. This paper introduces data from a prominent employment-related networking site (LinkedIn) as a tool to address these problems. We propose interconnected approaches to leveraging the massive amount of information from LinkedIn regarding organizational name-to-name links. The first approach builds a machine learning model for predicting matches from character strings, treating the trillions of user-contributed organizational name pairs as a training corpus: this approach constructs a string matching metric that explicitly maximizes match probabilities. A second approach identifies relationships between organization names using network representations of the LinkedIn data. A third approach combines the first and second. We document substantial improvements over fuzzy matching in applications, making all methods accessible in open-source software ("LinkOrgs").

The way in which data are shared can affect their utility and reusability. Here, we demonstrate how data that we had previously shared in bulk can be mobilized further through a knowledge graph that allows for much more granular exploration and interrogation. The original dataset is about the computational reproducibility of GitHub-hosted Jupyter notebooks associated with biomedical publications. It contains rich metadata about the publications, associated GitHub repositories and Jupyter notebooks, and the notebooks' reproducibility. We took this dataset, converted it into semantic triples and loaded these into a triple store to create a knowledge graph, FAIR Jupyter, that we made accessible via a web service. This enables granular data exploration and analysis through queries that can be tailored to specific use cases. Such queries may provide details about any of the variables from the original dataset, highlight relationships between them or combine some of the graph's content with materials from corresponding external resources. We provide a collection of example queries addressing a range of use cases in research and education. We also outline how sets of such queries can be used to profile specific content types, either individually or by class. We conclude by discussing how such a semantically enhanced sharing of complex datasets can both enhance their FAIRness, i.e., their findability, accessibility, interoperability, and reusability, and help identify and communicate best practices, particularly with regards to data quality, standardization, automation and reproducibility.

Hyperbolic embeddings offer excellent quality with few dimensions when embedding hierarchical data structures like synonym or type hierarchies. Given a tree, we give a combinatorial construction that embeds the tree in hyperbolic space with arbitrarily low distortion without using optimization. On WordNet, our combinatorial embedding obtains a mean-average-precision of 0.989 with only two dimensions, while Nickel et al.'s recent construction obtains 0.87 using 200 dimensions. We provide upper and lower bounds that allow us to characterize the precision-dimensionality tradeoff inherent in any hyperbolic embedding. To embed general metric spaces, we propose a hyperbolic generalization of multidimensional scaling (h-MDS). We show how to perform exact recovery of hyperbolic points from distances, provide a perturbation analysis, and give a recovery result that allows us to reduce dimensionality. The h-MDS approach offers consistently low distortion even with few dimensions across several datasets. Finally, we extract lessons from the algorithms and theory above to design a PyTorch-based implementation that can handle incomplete information and is scalable.

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains challenging: the high complexity of tree space poses a significant obstacle for the current combinatorial and probabilistic techniques. In this paper, we adopt the framework of generative flow networks (GFlowNets) to tackle two core problems in phylogenetics: parsimony-based and Bayesian phylogenetic inference. Because GFlowNets are well-suited for sampling complex combinatorial structures, they are a natural choice for exploring and sampling from the multimodal posterior distribution over tree topologies and evolutionary distances. We demonstrate that our amortized posterior sampler, PhyloGFN, produces diverse and high-quality evolutionary hypotheses on real benchmark datasets. PhyloGFN is competitive with prior works in marginal likelihood estimation and achieves a closer fit to the target distribution than state-of-the-art variational inference methods. Our code is available at https://github.com/zmy1116/phylogfn.

Neural Architecture Search (NAS) has garnered significant research interest due to its capability to discover architectures superior to manually designed ones. Learning text representation is crucial for text classification and other language-related tasks. The NAS model used in text classification does not have a Hybrid hierarchical structure, and there is no restriction on the architecture structure, due to which the search space becomes very large and mostly redundant, so the existing RL models are not able to navigate the search space effectively. Also, doing a flat architecture search leads to an unorganised search space, which is difficult to traverse. For this purpose, we propose HHNAS-AM (Hierarchical Hybrid Neural Architecture Search with Adaptive Mutation Policies), a novel approach that efficiently explores diverse architectural configurations. We introduce a few architectural templates to search on which organise the search spaces, where search spaces are designed on the basis of domain-specific cues. Our method employs mutation strategies that dynamically adapt based on performance feedback from previous iterations using Q-learning, enabling a more effective and accelerated traversal of the search space. The proposed model is fully probabilistic, enabling effective exploration of the search space. We evaluate our approach on the database id (db_id) prediction task, where it consistently discovers high-performing architectures across multiple experiments. On the Spider dataset, our method achieves an 8% improvement in test accuracy over existing baselines.

The deployment of large-scale models, such as large language models (LLMs) and sophisticated image generation systems, incurs substantial costs due to their computational demands. To mitigate these costs and address challenges related to scalability and data security, there is a growing shift towards decentralized systems for deploying such models. In these decentralized environments, efficient inference acceleration becomes crucial to manage computational resources effectively and enhance system responsiveness. In this work, we address the challenge of selecting optimal acceleration methods in decentralized systems by introducing a meta-learning-based framework. This framework automates the selection process by learning from historical performance data of various acceleration techniques across different tasks. Unlike traditional methods that rely on random selection or expert intuition, our approach systematically identifies the best acceleration strategies based on the specific characteristics of each task. We demonstrate that our meta-learning framework not only streamlines the decision-making process but also consistently outperforms conventional methods in terms of efficiency and performance. Our results highlight the potential of meta-learning to revolutionize inference acceleration in decentralized AI systems, offering a path towards more democratic and economically feasible artificial intelligence solutions.

The transcriptional response to genetic perturbation reveals fundamental insights into complex cellular systems. While current approaches have made progress in predicting genetic perturbation responses, they provide limited biological understanding and cannot systematically refine existing knowledge. Overcoming these limitations requires an end-to-end integration of data-driven learning and existing knowledge. However, this integration is challenging due to inconsistencies between data and knowledge bases, such as noise, misannotation, and incompleteness. To address this challenge, we propose ALIGNED (Adaptive aLignment for Inconsistent Genetic kNowledgE and Data), a neuro-symbolic framework based on the Abductive Learning (ABL) paradigm. This end-to-end framework aligns neural and symbolic components and performs systematic knowledge refinement. We introduce a balanced consistency metric to evaluate the predictions' consistency against both data and knowledge. Our results show that ALIGNED outperforms state-of-the-art methods by achieving the highest balanced consistency, while also re-discovering biologically meaningful knowledge. Our work advances beyond existing methods to enable both the transparency and the evolution of mechanistic biological understanding.

Traditional keyphrase prediction methods predict a single set of keyphrases per document, failing to cater to the diverse needs of users and downstream applications. To bridge the gap, we introduce on-demand keyphrase generation, a novel paradigm that requires keyphrases that conform to specific high-level goals or intents. For this task, we present MetaKP, a large-scale benchmark comprising four datasets, 7500 documents, and 3760 goals across news and biomedical domains with human-annotated keyphrases. Leveraging MetaKP, we design both supervised and unsupervised methods, including a multi-task fine-tuning approach and a self-consistency prompting method with large language models. The results highlight the challenges of supervised fine-tuning, whose performance is not robust to distribution shifts. By contrast, the proposed self-consistency prompting approach greatly improves the performance of large language models, enabling GPT-4o to achieve 0.548 SemF1, surpassing the performance of a fully fine-tuned BART-base model. Finally, we demonstrate the potential of our method to serve as a general NLP infrastructure, exemplified by its application in epidemic event detection from social media.

The most common tools for word-alignment rely on a large amount of parallel sentences, which are then usually processed according to one of the IBM model algorithms. The training data is, however, the same as for machine translation (MT) systems, especially for neural MT (NMT), which itself is able to produce word-alignments using the trained attention heads. This is convenient because word-alignment is theoretically a viable byproduct of any attention-based NMT, which is also able to provide decoder scores for a translated sentence pair. We summarize different approaches on how word-alignment can be extracted from alignment scores and then explore ways in which scores can be extracted from NMT, focusing on inferring the word-alignment scores based on output sentence and token probabilities. We compare this to the extraction of alignment scores from attention. We conclude with aggregating all of the sources of alignment scores into a simple feed-forward network which achieves the best results when combined alignment extractors are used.

Retrieval-Augmented Generation (RAG) and Graph-based RAG has become the important paradigm for enhancing Large Language Models (LLMs) with external knowledge. However, existing approaches face a fundamental trade-off. While graph-based methods are inherently dependent on high-quality graph structures, they face significant practical constraints: manually constructed knowledge graphs are prohibitively expensive to scale, while automatically extracted graphs from corpora are limited by the performance of the underlying LLM extractors, especially when using smaller, local-deployed models. This paper presents Think-on-Graph 3.0 (ToG-3), a novel framework that introduces Multi-Agent Context Evolution and Retrieval (MACER) mechanism to overcome these limitations. Our core innovation is the dynamic construction and refinement of a Chunk-Triplets-Community heterogeneous graph index, which pioneeringly incorporates a dual-evolution mechanism of Evolving Query and Evolving Sub-Graph for precise evidence retrieval. This approach addresses a critical limitation of prior Graph-based RAG methods, which typically construct a static graph index in a single pass without adapting to the actual query. A multi-agent system, comprising Constructor, Retriever, Reflector, and Responser agents, collaboratively engages in an iterative process of evidence retrieval, answer generation, sufficiency reflection, and, crucially, evolving query and subgraph. This dual-evolving multi-agent system allows ToG-3 to adaptively build a targeted graph index during reasoning, mitigating the inherent drawbacks of static, one-time graph construction and enabling deep, precise reasoning even with lightweight LLMs. Extensive experiments demonstrate that ToG-3 outperforms compared baselines on both deep and broad reasoning benchmarks, and ablation studies confirm the efficacy of the components of MACER framework.

Large language models (LLMs) and emerging agentic frameworks are beginning to transform single-cell biology by enabling natural-language reasoning, generative annotation, and multimodal data integration. However, progress remains fragmented across data modalities, architectures, and evaluation standards. LLM4Cell presents the first unified survey of 58 foundation and agentic models developed for single-cell research, spanning RNA, ATAC, multi-omic, and spatial modalities. We categorize these methods into five families-foundation, text-bridge, spatial, multimodal, epigenomic, and agentic-and map them to eight key analytical tasks including annotation, trajectory and perturbation modeling, and drug-response prediction. Drawing on over 40 public datasets, we analyze benchmark suitability, data diversity, and ethical or scalability constraints, and evaluate models across 10 domain dimensions covering biological grounding, multi-omics alignment, fairness, privacy, and explainability. By linking datasets, models, and evaluation domains, LLM4Cell provides the first integrated view of language-driven single-cell intelligence and outlines open challenges in interpretability, standardization, and trustworthy model development.

Large Language Models (LLMs), despite their recent impressive accomplishments, are notably cost-prohibitive to deploy, particularly for applications involving long-content generation, such as dialogue systems and story writing. Often, a large amount of transient state information, referred to as the KV cache, is stored in GPU memory in addition to model parameters, scaling linearly with the sequence length and batch size. In this paper, we introduce a novel approach for implementing the KV cache which significantly reduces its memory footprint. Our approach is based on the noteworthy observation that a small portion of tokens contributes most of the value when computing attention scores. We call these tokens Heavy Hitters (H_2). Through a comprehensive investigation, we find that (i) the emergence of H_2 is natural and strongly correlates with the frequent co-occurrence of tokens in the text, and (ii) removing them results in significant performance degradation. Based on these insights, we propose Heavy Hitter Oracle (H_2O), a KV cache eviction policy that dynamically retains a balance of recent and H_2 tokens. We formulate the KV cache eviction as a dynamic submodular problem and prove (under mild assumptions) a theoretical guarantee for our novel eviction algorithm which could help guide future work. We validate the accuracy of our algorithm with OPT, LLaMA, and GPT-NeoX across a wide range of tasks. Our implementation of H_2O with 20% heavy hitters improves the throughput over three leading inference systems DeepSpeed Zero-Inference, Hugging Face Accelerate, and FlexGen by up to 29times, 29times, and 3times on OPT-6.7B and OPT-30B. With the same batch size, H2O can reduce the latency by up to 1.9times. The code is available at https://github.com/FMInference/H2O.

Competitive programming benchmarks are widely used in scenarios such as programming contests and large language model assessments. However, the growing presence of duplicate or highly similar problems raises concerns not only about competition fairness, but also about the validity of competitive programming as a benchmark for model evaluation. In this paper, we propose a new problem -- similar question retrieval -- to address this issue. Due to the lack of both data and models, solving this problem is challenging. To this end, we introduce CPRet, a retrieval-oriented benchmark suite for competitive programming, covering four retrieval tasks: two code-centric (i.e., Text-to-Code and Code-to-Code) and two newly proposed problem-centric tasks (i.e., Problem-to-Duplicate and Simplified-to-Full), built from a combination of automatically crawled problem-solution data and manually curated annotations. Our contribution includes both high-quality training data and temporally separated test sets for reliable evaluation. In addition, we develop two task-specialized retrievers based on this dataset: CPRetriever-Code, trained with a novel Group-InfoNCE loss for problem-code alignment, and CPRetriever-Prob, fine-tuned for identifying problem-level similarity. Both models achieve strong results and are open-sourced for local use. Finally, we analyze LiveCodeBench and find that high-similarity problems inflate model pass rates and reduce differentiation, underscoring the need for similarity-aware evaluation in future benchmarks. Code and data are available at: https://github.com/coldchair/CPRet

Subgraph matching is a fundamental building block for graph-based applications and is challenging due to its high-order combinatorial nature. Existing studies usually tackle it by combinatorial optimization or learning-based methods. However, they suffer from exponential computational costs or searching the matching without theoretical guarantees. In this paper, we develop D2Match by leveraging the efficiency of Deep learning and Degeneracy for subgraph matching. More specifically, we first prove that subgraph matching can degenerate to subtree matching, and subsequently is equivalent to finding a perfect matching on a bipartite graph. We can then yield an implementation of linear time complexity by the built-in tree-structured aggregation mechanism on graph neural networks. Moreover, circle structures and node attributes can be easily incorporated in D2Match to boost the matching performance. Finally, we conduct extensive experiments to show the superior performance of our D2Match and confirm that our D2Match indeed exploits the subtrees and differs from existing GNNs-based subgraph matching methods that depend on memorizing the data distribution divergence

Speculative decoding (SD) has emerged as a promising technique to accelerate LLM inference by employing a small draft model to propose draft tokens in advance, and validating them in parallel with the large target model. However, the existing SD methods still remain constrained by their serialized execution, which causes the mutual waiting bubbles between the draft and target models. To address this challenge, we draw inspiration from branch prediction in modern processors and propose a novel framework SpecBranch to unlock branch parallelism in SD. Specifically, we first take an in-depth analysis of the potential of branch parallelism in SD, and recognize that the key challenge lies in the trade-offs between parallelization and token rollback. Based on the analysis, we introduce parallel speculative branches to preemptively hedge against likely rejections. Meanwhile, to enhance parallelism, we jointly orchestrate adaptive draft lengths with a hybrid combination of the implicit draft model confidence and explicit reusing of target model features. Extensive experiments across various models and benchmarks show that SpecBranch achieves over 1.8times sim 4.5times speedups against the auto-regressive decoding and reduces rollback tokens by 50\% for poorly aligned models, while maintaining an identical sampling distribution.

Text-to-SQL task maps natural language utterances to structured queries that can be issued to a database. State-of-the-art (SOTA) systems rely on finetuning large, pre-trained language models in conjunction with constrained decoding applying a SQL parser. On the well established Spider dataset, we begin with Oracle studies: specifically, choosing an Oracle hypothesis from a SOTA model's 10-best list, yields a 7.7% absolute improvement in both exact match (EM) and execution (EX) accuracy, showing significant potential improvements with reranking. Identifying coherence and correctness as reranking approaches, we design a model generating a query plan and propose a heuristic schema linking algorithm. Combining both approaches, with T5-Large, we obtain a consistent 1% improvement in EM accuracy, and a ~2.5% improvement in EX, establishing a new SOTA for this task. Our comprehensive error studies on DEV data show the underlying difficulty in making progress on this task.

The expressivity of Graph Neural Networks (GNNs) has been studied broadly in recent years to reveal the design principles for more powerful GNNs. Graph canonization is known as a typical approach to distinguish non-isomorphic graphs, yet rarely adopted when developing expressive GNNs. This paper proposes to maximize the expressivity of GNNs by graph canonization, then the power of such GNNs is studies from the perspective of model stability. A stable GNN will map similar graphs to close graph representations in the vectorial space, and the stability of GNNs is critical to generalize their performance to unseen graphs. We theoretically reveal the trade-off of expressivity and stability in graph-canonization-enhanced GNNs. Then we introduce a notion of universal graph canonization as the general solution to address the trade-off and characterize a widely applicable sufficient condition to solve the universal graph canonization. A comprehensive set of experiments demonstrates the effectiveness of the proposed method. In many popular graph benchmark datasets, graph canonization successfully enhances GNNs and provides highly competitive performance, indicating the capability and great potential of proposed method in general graph representation learning. In graph datasets where the sufficient condition holds, GNNs enhanced by universal graph canonization consistently outperform GNN baselines and successfully improve the SOTA performance up to 31%, providing the optimal solution to numerous challenging real-world graph analytical tasks like gene network representation learning in bioinformatics.

Answering real-world user queries, such as product search, often requires accurate retrieval of information from semi-structured knowledge bases or databases that involve blend of unstructured (e.g., textual descriptions of products) and structured (e.g., entity relations of products) information. However, previous works have mostly studied textual and relational retrieval tasks as separate topics. To address the gap, we develop STARK, a large-scale Semi-structure retrieval benchmark on Textual and Relational Knowledge Bases. We design a novel pipeline to synthesize natural and realistic user queries that integrate diverse relational information and complex textual properties, as well as their ground-truth answers. Moreover, we rigorously conduct human evaluation to validate the quality of our benchmark, which covers a variety of practical applications, including product recommendations, academic paper searches, and precision medicine inquiries. Our benchmark serves as a comprehensive testbed for evaluating the performance of retrieval systems, with an emphasis on retrieval approaches driven by large language models (LLMs). Our experiments suggest that the STARK datasets present significant challenges to the current retrieval and LLM systems, indicating the demand for building more capable retrieval systems that can handle both textual and relational aspects.

We show that margin-based bitext mining in a multilingual sentence space can be applied to monolingual corpora of billions of sentences. We are using ten snapshots of a curated common crawl corpus (Wenzek et al., 2019) totalling 32.7 billion unique sentences. Using one unified approach for 38 languages, we were able to mine 4.5 billions parallel sentences, out of which 661 million are aligned with English. 20 language pairs have more then 30 million parallel sentences, 112 more then 10 million, and most more than one million, including direct alignments between many European or Asian languages. To evaluate the quality of the mined bitexts, we train NMT systems for most of the language pairs and evaluate them on TED, WMT and WAT test sets. Using our mined bitexts only and no human translated parallel data, we achieve a new state-of-the-art for a single system on the WMT'19 test set for translation between English and German, Russian and Chinese, as well as German/French. In particular, our English/German system outperforms the best single one by close to 4 BLEU points and is almost on pair with best WMT'19 evaluation system which uses system combination and back-translation. We also achieve excellent results for distant languages pairs like Russian/Japanese, outperforming the best submission at the 2019 workshop on Asian Translation (WAT).

Alignment is the most critical step in building large language models (LLMs) that meet human needs. With the rapid development of LLMs gradually surpassing human capabilities, traditional alignment methods based on human-annotation are increasingly unable to meet the scalability demands. Therefore, there is an urgent need to explore new sources of automated alignment signals and technical approaches. In this paper, we systematically review the recently emerging methods of automated alignment, attempting to explore how to achieve effective, scalable, automated alignment once the capabilities of LLMs exceed those of humans. Specifically, we categorize existing automated alignment methods into 4 major categories based on the sources of alignment signals and discuss the current status and potential development of each category. Additionally, we explore the underlying mechanisms that enable automated alignment and discuss the essential factors that make automated alignment technologies feasible and effective from the fundamental role of alignment.

Decomposition-based multi-hop retrieval methods rely on many autoregressive steps to break down complex queries, which breaks end-to-end differentiability and is computationally expensive. Decomposition-free methods tackle this, but current decomposition-free approaches struggle with longer multi-hop problems and generalization to out-of-distribution data. To address these challenges, we introduce GRITHopper-7B, a novel multi-hop dense retrieval model that achieves state-of-the-art performance on both in-distribution and out-of-distribution benchmarks. GRITHopper combines generative and representational instruction tuning by integrating causal language modeling with dense retrieval training. Through controlled studies, we find that incorporating additional context after the retrieval process, referred to as post-retrieval language modeling, enhances dense retrieval performance. By including elements such as final answers during training, the model learns to better contextualize and retrieve relevant information. GRITHopper-7B offers a robust, scalable, and generalizable solution for multi-hop dense retrieval, and we release it to the community for future research and applications requiring multi-hop reasoning and retrieval capabilities.

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we present DiscoveryBench, the first comprehensive benchmark that formalizes the multi-step process of data-driven discovery. The benchmark is designed to systematically assess current model capabilities in discovery tasks and provide a useful resource for improving them. Our benchmark contains 264 tasks collected across 6 diverse domains, such as sociology and engineering, by manually deriving discovery workflows from published papers to approximate the real-world challenges faced by researchers, where each task is defined by a dataset, its metadata, and a discovery goal in natural language. We additionally provide 903 synthetic tasks to conduct controlled evaluations across task complexity. Furthermore, our structured formalism of data-driven discovery enables a facet-based evaluation that provides useful insights into different failure modes. We evaluate several popular LLM-based reasoning frameworks using both open and closed LLMs as baselines on DiscoveryBench and find that even the best system scores only 25%. Our benchmark, thus, illustrates the challenges in autonomous data-driven discovery and serves as a valuable resource for the community to make progress.

Recent work has shown that small distilled language models are strong competitors to models that are orders of magnitude larger and slower in a wide range of information retrieval tasks. This has made distilled and dense models, due to latency constraints, the go-to choice for deployment in real-world retrieval applications. In this work, we question this practice by showing that the number of parameters and early query-document interaction play a significant role in the generalization ability of retrieval models. Our experiments show that increasing model size results in marginal gains on in-domain test sets, but much larger gains in new domains never seen during fine-tuning. Furthermore, we show that rerankers largely outperform dense ones of similar size in several tasks. Our largest reranker reaches the state of the art in 12 of the 18 datasets of the Benchmark-IR (BEIR) and surpasses the previous state of the art by 3 average points. Finally, we confirm that in-domain effectiveness is not a good indicator of zero-shot effectiveness. Code is available at https://github.com/guilhermemr04/scaling-zero-shot-retrieval.git

Diffusion large language models (dLLMs) represent a significant advancement in text generation, offering parallel token decoding capabilities. However, existing open-source implementations suffer from quality-speed trade-offs that impede their practical deployment. Conservative sampling strategies typically decode only the most confident token per step to ensure quality (i.e., greedy decoding), at the cost of inference efficiency due to repeated redundant refinement iterations--a phenomenon we term delayed decoding. Through systematic analysis of dLLM decoding dynamics, we characterize this delayed decoding behavior and propose a training-free adaptive parallel decoding strategy, named LocalLeap, to address these inefficiencies. LocalLeap is built on two fundamental empirical principles: local determinism propagation centered on high-confidence anchors and progressive spatial consistency decay. By applying these principles, LocalLeap identifies anchors and performs localized relaxed parallel decoding within bounded neighborhoods, achieving substantial inference step reduction through early commitment of already-determined tokens without compromising output quality. Comprehensive evaluation on various benchmarks demonstrates that LocalLeap achieves 6.94times throughput improvements and reduces decoding steps to just 14.2\% of the original requirement, achieving these gains with negligible performance impact. The source codes are available at: https://github.com/friedrichor/LocalLeap.

Test-time scaling (TTS), which involves dynamic allocation of compute during inference, offers a promising way to improve reasoning in large language models. While existing TTS methods work well, they often rely on long decoding paths or require a large number of samples to be generated, increasing the token usage and inference latency. We observe the surprising fact that for reasoning tasks, shorter traces are much more likely to be correct than longer ones. Motivated by this, we introduce First Finish Search (FFS), a training-free parallel decoding strategy that launches n independent samples and returns as soon as any one completes. We evaluate FFS alongside simple decoding, beam search, majority voting, and budget forcing on four reasoning models (DeepSeek-R1, R1-Distill-Qwen-32B, QwQ-32B and Phi-4-Reasoning-Plus) and across four datasets (AIME24, AIME25-I, AIME25-II and GPQA Diamond). With DeepSeek-R1, FFS achieves 82.23% accuracy on the AIME datasets, a 15% improvement over DeepSeek-R1's standalone accuracy, nearly matching OpenAI's o4-mini performance. Our theoretical analysis explains why stopping at the shortest trace is likely to yield a correct answer and identifies the conditions under which early stopping may be suboptimal. The elegance and simplicity of FFS demonstrate that straightforward TTS strategies can perform remarkably well, revealing the untapped potential of simple approaches at inference time.

The generation quality of large language models (LLMs) is often improved by utilizing inference-time sequence-level scaling methods (e.g., Chain-of-Thought). We introduce hyper-parallel scaling, a complementary framework that improves prediction quality at the token level. Hyper-parallel scaling computes and aggregates multiple output proposals for a single token from the model. We implement this concept in Mixture-of-Experts (MoE) models, which we refer to as Roster of Experts (RoE). RoE is a training-free inference algorithm that turns a single MoE into a dynamic ensemble of MoEs. RoE injects controlled stochasticity into the expert routing mechanism, enabling it to sample multiple diverse experts for each token and aggregate their outputs for a more accurate final prediction.To overcome the computational cost, we introduce an efficient batching strategy and a specialized KV-caching mechanism that minimizes compute and memory overhead. For example, RoE enables a 7B MoE model to match the performance of a 10.5B MoE model while using 30% less compute for inference. These gains are achieved without any fine-tuning of model parameters.

This paper challenges the well-established paradigm for building any-to-any networks for training Large Language Models (LLMs). We show that LLMs exhibit a unique communication pattern where only small groups of GPUs require high-bandwidth any-to-any communication within them, to achieve near-optimal training performance. Across these groups of GPUs, the communication is insignificant, sparse, and homogeneous. We propose a new network architecture that closely resembles the communication requirement of LLMs. Our architecture partitions the cluster into sets of GPUs interconnected with non-blocking any-to-any high-bandwidth interconnects that we call HB domains. Across the HB domains, the network only connects GPUs with communication demands. We call this network a "rail-only" connection, and show that our proposed architecture reduces the network cost by up to 75% compared to the state-of-the-art any-to-any Clos networks without compromising the performance of LLM training.

The scaling of inference computation has unlocked the potential of long-context large language models (LLMs) across diverse settings. For knowledge-intensive tasks, the increased compute is often allocated to incorporate more external knowledge. However, without effectively utilizing such knowledge, solely expanding context does not always enhance performance. In this work, we investigate inference scaling for retrieval augmented generation (RAG), exploring strategies beyond simply increasing the quantity of knowledge. We focus on two inference scaling strategies: in-context learning and iterative prompting. These strategies provide additional flexibility to scale test-time computation (e.g., by increasing retrieved documents or generation steps), thereby enhancing LLMs' ability to effectively acquire and utilize contextual information. We address two key questions: (1) How does RAG performance benefit from the scaling of inference computation when optimally configured? (2) Can we predict the optimal test-time compute allocation for a given budget by modeling the relationship between RAG performance and inference parameters? Our observations reveal that increasing inference computation leads to nearly linear gains in RAG performance when optimally allocated, a relationship we describe as the inference scaling laws for RAG. Building on this, we further develop the computation allocation model to estimate RAG performance across different inference configurations. The model predicts optimal inference parameters under various computation constraints, which align closely with the experimental results. By applying these optimal configurations, we demonstrate that scaling inference compute on long-context LLMs achieves up to 58.9% gains on benchmark datasets compared to standard RAG.

This work focuses on leveraging and selecting from vast, unlabeled, open data to pre-fine-tune a pre-trained language model. The goal is to minimize the need for costly domain-specific data for subsequent fine-tuning while achieving desired performance levels. While many data selection algorithms have been designed for small-scale applications, rendering them unsuitable for our context, some emerging methods do cater to language data scales. However, they often prioritize data that aligns with the target distribution. While this strategy may be effective when training a model from scratch, it can yield limited results when the model has already been pre-trained on a different distribution. Differing from prior work, our key idea is to select data that nudges the pre-training distribution closer to the target distribution. We show the optimality of this approach for fine-tuning tasks under certain conditions. We demonstrate the efficacy of our methodology across a diverse array of tasks (NLU, NLG, zero-shot) with models up to 2.7B, showing that it consistently surpasses other selection methods. Moreover, our proposed method is significantly faster than existing techniques, scaling to millions of samples within a single GPU hour. Our code is open-sourced (Code repository: https://anonymous.4open.science/r/DV4LLM-D761/ ). While fine-tuning offers significant potential for enhancing performance across diverse tasks, its associated costs often limit its widespread adoption; with this work, we hope to lay the groundwork for cost-effective fine-tuning, making its benefits more accessible.

We present Seed Diffusion Preview, a large-scale language model based on discrete-state diffusion, offering remarkably fast inference speed. Thanks to non-sequential, parallel generation, discrete diffusion models provide a notable speedup to mitigate the inherent latency of token-by-token decoding, as demonstrated recently (e.g., Mercury Coder, Gemini Diffusion). Seed Diffusion Preview achieves an inference speed of 2,146 token/s over H20 GPUs while maintaining competitive performance across a sweep of standard code evaluation benchmarks, significantly faster than contemporary Mercury and Gemini Diffusion, establishing new state of the art on the speed-quality Pareto frontier for code models.

Mixture-of-Experts (MoE) enables efficient scaling of large language models (LLMs) with sparsely activated experts during inference. To effectively deploy large MoE models on memory-constrained devices, many systems introduce *expert offloading* that caches a subset of experts in fast memory, leaving others on slow memory to run on CPU or load on demand. While some research has exploited the locality of expert activations, where consecutive tokens activate similar experts, the degree of this **local routing consistency** varies across models and remains understudied. In this paper, we propose two metrics to measure local routing consistency of MoE models: (1) **Segment Routing Best Performance (SRP)**, which evaluates how well a fixed group of experts can cover the needs of a segment of tokens, and (2) **Segment Cache Best Hit Rate (SCH)**, which measures the optimal segment-level cache hit rate under a given cache size limit. We analyzed 20 MoE LLMs with diverse sizes and architectures and found that models that apply MoE on every layer and do not use shared experts exhibit the highest local routing consistency. We further showed that domain-specialized experts contribute more to routing consistency than vocabulary-specialized ones, and that most models can balance between cache effectiveness and efficiency with cache sizes approximately 2x the active experts. These findings pave the way for memory-efficient MoE design and deployment without compromising inference speed. We publish the code for replicating experiments at https://github.com/ljcleo/moe-lrc .

Text-to-SQL enables users to interact with databases through natural language, simplifying access to structured data. Although highly capable large language models (LLMs) achieve strong accuracy for complex queries, they incur unnecessary latency and dollar cost for simpler ones. In this paper, we introduce the first LLM routing approach for Text-to-SQL, which dynamically selects the most cost-effective LLM capable of generating accurate SQL for each query. We present two routing strategies (score- and classification-based) that achieve accuracy comparable to the most capable LLM while reducing costs. We design the routers for ease of training and efficient inference. In our experiments, we highlight a practical and explainable accuracy-cost trade-off on the BIRD dataset.

Enhancing the instruction-following ability of Large Language Models (LLMs) primarily demands substantial instruction-tuning datasets. However, the sheer volume of these imposes a considerable computational burden and annotation cost. To investigate a label-efficient instruction tuning method that allows the model itself to actively sample subsets that are equally or even more effective, we introduce a self-evolving mechanism DiverseEvol. In this process, a model iteratively augments its training subset to refine its own performance, without requiring any intervention from humans or more advanced LLMs. The key to our data sampling technique lies in the enhancement of diversity in the chosen subsets, as the model selects new data points most distinct from any existing ones according to its current embedding space. Extensive experiments across three datasets and benchmarks demonstrate the effectiveness of DiverseEvol. Our models, trained on less than 8% of the original dataset, maintain or improve performance compared with finetuning on full data. We also provide empirical evidence to analyze the importance of diversity in instruction data and the iterative scheme as opposed to one-time sampling. Our code is publicly available at https://github.com/OFA-Sys/DiverseEvol.git.

Text-to-SQL benchmarks play a crucial role in evaluating the progress made in the field and the ranking of different models. However, accurately matching a model-generated SQL query to a reference SQL query in a benchmark fails for various reasons, such as underspecified natural language queries, inherent assumptions in both model-generated and reference queries, and the non-deterministic nature of SQL output under certain conditions. In this paper, we conduct an extensive study of several prominent cross-domain text-to-SQL benchmarks and re-evaluate some of the top-performing models within these benchmarks, by both manually evaluating the SQL queries and rewriting them in equivalent expressions. Our evaluation reveals that attaining a perfect performance on these benchmarks is unfeasible due to the multiple interpretations that can be derived from the provided samples. Furthermore, we find that the true performance of the models is underestimated and their relative performance changes after a re-evaluation. Most notably, our evaluation reveals a surprising discovery: a recent GPT4-based model surpasses the gold standard reference queries in the Spider benchmark in our human evaluation. This finding highlights the importance of interpreting benchmark evaluations cautiously, while also acknowledging the critical role of additional independent evaluations in driving advancements in the field.

Drug discovery typically consists of multiple steps, including identifying a target protein key to a disease's etiology, validating that interacting with this target could prevent symptoms or cure the disease, discovering a small molecule or biologic therapeutic to interact with it, and optimizing the candidate molecule through a complex landscape of required properties. Drug discovery related tasks often involve prediction and generation while considering multiple entities that potentially interact, which poses a challenge for typical AI models. For this purpose we present MAMMAL - Molecular Aligned Multi-Modal Architecture and Language - a method that we applied to create a versatile multi-task foundation model ibm/biomed.omics.bl.sm.ma-ted-458m that learns from large-scale biological datasets (2 billion samples) across diverse modalities, including proteins, small molecules, and genes. We introduce a prompt syntax that supports a wide range of classification, regression, and generation tasks. It allows combining different modalities and entity types as inputs and/or outputs. Our model handles combinations of tokens and scalars and enables the generation of small molecules and proteins, property prediction, and transcriptomic lab test predictions. We evaluated the model on 11 diverse downstream tasks spanning different steps within a typical drug discovery pipeline, where it reaches new SOTA in 9 tasks and is comparable to SOTA in 2 tasks. This performance is achieved while using a unified architecture serving all tasks, in contrast to the original SOTA performance achieved using tailored architectures. The model code and pretrained weights are publicly available at https://github.com/BiomedSciAI/biomed-multi-alignment and https://huggingface.co/ibm/biomed.omics.bl.sm.ma-ted-458m.

Decoding methods for large language models often trade-off between diversity of outputs and parallelism of computation. Methods such as beam search and Gumbel top-k sampling can guarantee a different output for each element of the beam, but are not easy to parallelize. Alternatively, methods such as temperature sampling and its modifications (top-k sampling, nucleus sampling, typical decoding, and others), are embarrassingly parallel, but have no guarantees about duplicate samples. We present a framework for sampling according to an arithmetic code book implicitly defined by a large language model, compatible with common sampling variations, with provable beam diversity under certain conditions, as well as being embarrassingly parallel and providing unbiased and consistent expectations from the original model. We demonstrate the effectiveness of our approach on WMT machine translation, more than halving the standard deviation when estimating expected BLEU score reward, and closing the BLEU score gap between independent sampling and beam search by up to 63%.

In this work, the Localized Filtering-based Attention (LFA) is introduced to incorporate prior knowledge of local dependencies of natural language into Attention. Based on LFA, we develop and release Yuan 2.0, a large language model with parameters ranging from 2.1 billion to 102.6 billion. A data filtering and generation method is presented to build pretraining and fine-tuning dataset in high quality. A distributed training method with non-uniform pipeline parallel, data parallel, and optimizer parallel is proposed, which greatly reduces the bandwidth requirements of intra-node communication, and achieves good performance in large-scale distributed training. Yuan 2.0 models display impressive ability in code generation, math problem-solving, and chat compared with existing models. The latest version of YUAN 2.0, including model weights and source code, is accessible at Github.

The availability of parallel texts is crucial to the performance of machine translation models. However, most of the world's languages face the predominant challenge of data scarcity. In this paper, we propose strategies to synthesize parallel data relying on morpho-syntactic information and using bilingual lexicons along with a small amount of seed parallel data. Our methodology adheres to a realistic scenario backed by the small parallel seed data. It is linguistically informed, as it aims to create augmented data that is more likely to be grammatically correct. We analyze how our synthetic data can be combined with raw parallel data and demonstrate a consistent improvement in performance in our experiments on 14 languages (28 English <-> X pairs) ranging from well- to very low-resource ones. Our method leads to improvements even when using only five seed sentences and a bilingual lexicon.