Daily Papers

Out-of-distribution (OOD) detection aims to identify OOD inputs from unknown classes, which is important for the reliable deployment of machine learning models in the open world. Various scoring functions are proposed to distinguish it from in-distribution (ID) data. However, existing methods generally focus on excavating the discriminative information from a single input, which implicitly limits its representation dimension. In this work, we introduce a novel perspective, i.e., employing different common corruptions on the input space, to expand that. We reveal an interesting phenomenon termed confidence mutation, where the confidence of OOD data can decrease significantly under the corruptions, while the ID data shows a higher confidence expectation considering the resistance of semantic features. Based on that, we formalize a new scoring method, namely, Confidence aVerage (CoVer), which can capture the dynamic differences by simply averaging the scores obtained from different corrupted inputs and the original ones, making the OOD and ID distributions more separable in detection tasks. Extensive experiments and analyses have been conducted to understand and verify the effectiveness of CoVer. The code is publicly available at: https://github.com/tmlr-group/CoVer.

Increasing test-time computation is a straightforward approach to enhancing the quality of responses in Large Language Models (LLMs). While Best-of-N sampling and Self-Consistency with majority voting are simple and effective, they require a fixed number of sampling responses for each query, regardless of its complexity. This could result in wasted computation for simpler questions and insufficient exploration for more challenging ones. In this work, we argue that model confidence of responses can be used for improving the efficiency of test-time scaling. Unfortunately, LLMs are known to be overconfident and provide unreliable confidence estimation. To address this limitation, we introduce Self-Calibration by distilling Self-Consistency-derived confidence into the model itself. This enables reliable confidence estimation at test time with one forward pass. We then design confidence-based efficient test-time scaling methods to handle queries of various difficulty, such as Early-Stopping for Best-of-N and Self-Consistency with calibrated confidence. Experiments on three LLMs across six datasets demonstrate the effectiveness of our approach. Specifically, applying confidence-based Early Stopping to Best-of-N improves MathQA accuracy from 81.0 to 83.6 with a sample budget of 16 responses, indicating the efficacy of confidence-based sampling strategy at inference time.

To build effective therapeutics, biologists iteratively mutate antibody sequences to improve binding and stability. Proposed mutations can be informed by previous measurements or by learning from large antibody databases to predict only typical antibodies. Unfortunately, the space of typical antibodies is enormous to search, and experiments often fail to find suitable antibodies on a budget. We introduce Clone-informed Bayesian Optimization (CloneBO), a Bayesian optimization procedure that efficiently optimizes antibodies in the lab by teaching a generative model how our immune system optimizes antibodies. Our immune system makes antibodies by iteratively evolving specific portions of their sequences to bind their target strongly and stably, resulting in a set of related, evolving sequences known as a clonal family. We train a large language model, CloneLM, on hundreds of thousands of clonal families and use it to design sequences with mutations that are most likely to optimize an antibody within the human immune system. We propose to guide our designs to fit previous measurements with a twisted sequential Monte Carlo procedure. We show that CloneBO optimizes antibodies substantially more efficiently than previous methods in realistic in silico experiments and designs stronger and more stable binders in in vitro wet lab experiments.

Can LLMs accurately adjust their confidence when facing opposition? Building on previous studies measuring calibration on static fact-based question-answering tasks, we evaluate Large Language Models (LLMs) in a dynamic, adversarial debate setting, uniquely combining two realistic factors: (a) a multi-turn format requiring models to update beliefs as new information emerges, and (b) a zero-sum structure to control for task-related uncertainty, since mutual high-confidence claims imply systematic overconfidence. We organized 60 three-round policy debates among ten state-of-the-art LLMs, with models privately rating their confidence (0-100) in winning after each round. We observed five concerning patterns: (1) Systematic overconfidence: models began debates with average initial confidence of 72.9% vs. a rational 50% baseline. (2) Confidence escalation: rather than reducing confidence as debates progressed, debaters increased their win probabilities, averaging 83% by the final round. (3) Mutual overestimation: in 61.7% of debates, both sides simultaneously claimed >=75% probability of victory, a logical impossibility. (4) Persistent self-debate bias: models debating identical copies increased confidence from 64.1% to 75.2%; even when explicitly informed their chance of winning was exactly 50%, confidence still rose (from 50.0% to 57.1%). (5) Misaligned private reasoning: models' private scratchpad thoughts sometimes differed from their public confidence ratings, raising concerns about faithfulness of chain-of-thought reasoning. These results suggest LLMs lack the ability to accurately self-assess or update their beliefs in dynamic, multi-turn tasks; a major concern as LLMs are now increasingly deployed without careful review in assistant and agentic roles. Code for our experiments is available at https://github.com/pradyuprasad/llms_overconfidence

Multi-agent debates have been introduced to improve the accuracy of Large Language Models (LLMs) by having multiple agents discuss solutions to a problem over several rounds of debate. However, models often generate incorrect yet confident-sounding responses, which can mislead others. This issue arises partly because agents do not consider how confident their peers are. To address this, we propose DebUnc, a debate framework that uses uncertainty metrics to assess agent confidence. Confidence is then conveyed through a modified attention mechanism that adjusts token weights, or through textual prompts. Evaluations across benchmarks show that attention-based methods are particularly effective and that performance continues to improve as uncertainty estimation becomes more reliable. The code is available at https://github.com/lukeyoffe/debunc.

Despite being self-supervised, protein language models have shown remarkable performance in fundamental biological tasks such as predicting impact of genetic variation on protein structure and function. The effectiveness of these models on diverse set of tasks suggests that they learn meaningful representations of fitness landscape that can be useful for downstream clinical applications. Here, we interrogate the use of these language models in characterizing known pathogenic mutations in curated, medically actionable genes through an exhaustive search of putative compensatory mutations on each variant's genetic background. Systematic analysis of the predicted effects of these compensatory mutations reveal unappreciated structural features of proteins that are missed by other structure predictors like AlphaFold. While deep mutational scan experiments provide an unbiased estimate of the mutational landscape, we encourage the community to generate and curate rescue mutation experiments to inform the design of more sophisticated co-masking strategies and leverage large language models more effectively for downstream clinical prediction tasks.

Large Reasoning Models (LRMs) perform strongly in complex reasoning tasks via Chain-of-Thought (CoT) prompting, but often suffer from verbose outputs caused by redundant content, increasing computational overhead, and degrading user experience. Existing compression methods either operate post-hoc pruning, risking disruption to reasoning coherence, or rely on sampling-based selection, which fails to intervene effectively during generation. In this work, we introduce a confidence-guided perspective to explain the emergence of redundant reflection in LRMs, identifying two key patterns: Confidence Deficit, where the model reconsiders correct steps due to low internal confidence, and Termination Delay, where reasoning continues even after reaching a confident answer. Based on this analysis, we propose ConCISE (Confidence-guided Compression In Step-by-step Efficient Reasoning), a framework that simplifies reasoning chains by reinforcing the model's confidence during inference, thus preventing the generation of redundant reflection steps. It integrates Confidence Injection to stabilize intermediate steps and Early Stopping to terminate reasoning when confidence is sufficient. Extensive experiments demonstrate that fine-tuning LRMs on ConCISE-generated data yields significantly shorter outputs, reducing length by up to approximately 50% under SimPO, while maintaining high task accuracy. ConCISE consistently outperforms existing baselines across multiple reasoning benchmarks.

Large language models (LLMs) are increasingly trained with reinforcement learning from verifiable rewards (RLVR), yet real-world deployment demands models that can self-improve without labels or external judges. Existing label-free methods, confidence minimization, self-consistency, or majority-vote objectives, stabilize learning but steadily shrink exploration, causing an entropy collapse: generations become shorter, less diverse, and brittle. Unlike prior approaches such as Test-Time Reinforcement Learning (TTRL), which primarily adapt models to the immediate unlabeled dataset at hand, our goal is broader: to enable general improvements without sacrificing the model's inherent exploration capacity and generalization ability, i.e., evolving. We formalize this issue and propose EVolution-Oriented and Label-free Reinforcement Learning (EVOL-RL), a simple rule that couples stability with variation under a label-free setting. EVOL-RL keeps the majority-voted answer as a stable anchor (selection) while adding a novelty-aware reward that favors responses whose reasoning differs from what has already been produced (variation), measured in semantic space. Implemented with GRPO, EVOL-RL also uses asymmetric clipping to preserve strong signals and an entropy regularizer to sustain search. This majority-for-selection + novelty-for-variation design prevents collapse, maintains longer and more informative chains of thought, and improves both pass@1 and pass@n. EVOL-RL consistently outperforms the majority-only TTRL baseline; e.g., training on label-free AIME24 lifts Qwen3-4B-Base AIME25 pass@1 from TTRL's 4.6% to 16.4%, and pass@16 from 18.5% to 37.9%. EVOL-RL not only prevents diversity collapse but also unlocks stronger generalization across domains (e.g., GPQA). Furthermore, we demonstrate that EVOL-RL also boosts performance in the RLVR setting, highlighting its broad applicability.

Large Language Models deployed as question answering tools require robust calibration to avoid overconfidence. We systematically evaluate how reasoning capabilities and budget affect confidence assessment accuracy, using the ClimateX dataset (Lacombe et al., 2023) and expanding it to human and planetary health. Our key finding challenges the "test-time scaling" paradigm: while recent reasoning LLMs achieve 48.7% accuracy in assessing expert confidence, increasing reasoning budgets consistently impairs rather than improves calibration. Extended reasoning leads to systematic overconfidence that worsens with longer thinking budgets, producing diminishing and negative returns beyond modest computational investments. Conversely, search-augmented generation dramatically outperforms pure reasoning, achieving 89.3% accuracy by retrieving relevant evidence. Our results suggest that information access, rather than reasoning depth or inference budget, may be the critical bottleneck for improved confidence calibration of knowledge-intensive tasks.

Self-awareness, i.e., the ability to assess and correct one's own generation, is a fundamental aspect of human intelligence, making its replication in large language models (LLMs) an important yet challenging task. Previous works tackle this by employing extensive reinforcement learning or rather relying on large external verifiers. In this work, we propose Refine via Intrinsic Self-Verification (ReVISE), an efficient and effective framework that enables LLMs to self-correct their outputs through self-verification. The core idea of ReVISE is to enable LLMs to verify their reasoning processes and continually rethink reasoning trajectories based on its verification. We introduce a structured curriculum based upon online preference learning to implement this efficiently. Specifically, as ReVISE involves two challenging tasks (i.e., self-verification and reasoning correction), we tackle each task sequentially using curriculum learning, collecting both failed and successful reasoning paths to construct preference pairs for efficient training. During inference, our approach enjoys natural test-time scaling by integrating self-verification and correction capabilities, further enhanced by our proposed confidence-aware decoding mechanism. Our experiments on various reasoning tasks demonstrate that ReVISE achieves efficient self-correction and significantly improves reasoning performance.

In continual learning, many classifiers use softmax function to learn confidence. However, numerous studies have pointed out its inability to accurately determine confidence distributions for outliers, often referred to as epistemic uncertainty. This inherent limitation also curtails the accurate decisions for selecting what to forget and keep in previously trained confidence distributions over continual learning process. To address the issue, we revisit the effects of masking softmax function. While this method is both simple and prevalent in literature, its implication for retaining confidence distribution during continual learning, also known as stability, has been under-investigated. In this paper, we revisit the impact of softmax masking, and introduce a methodology to utilize its confidence preservation effects. In class- and task-incremental learning benchmarks with and without memory replay, our approach significantly increases stability while maintaining sufficiently large plasticity. In the end, our methodology shows better overall performance than state-of-the-art methods, particularly in the use with zero or small memory. This lays a simple and effective foundation of strongly stable replay-based continual learning.

Recent advances in handling long sequences have facilitated the exploration of long-context in-context learning (ICL). While much of the existing research emphasizes performance improvements driven by additional in-context examples, the influence on the trustworthiness of generated responses remains underexplored. This paper addresses this gap by investigating how increased examples influence predictive uncertainty, an essential aspect in trustworthiness. We begin by systematically quantifying the uncertainty of ICL with varying shot counts, analyzing the impact of example quantity. Through uncertainty decomposition, we introduce a novel perspective on performance enhancement, with a focus on epistemic uncertainty (EU). Our results reveal that additional examples reduce total uncertainty in both simple and complex tasks by injecting task-specific knowledge, thereby diminishing EU and enhancing performance. For complex tasks, these advantages emerge only after addressing the increased noise and uncertainty associated with longer inputs. Finally, we explore the evolution of internal confidence across layers, unveiling the mechanisms driving the reduction in uncertainty.

There is a growing literature on reasoning by large language models (LLMs), but the discussion on the uncertainty in their responses is still lacking. Our aim is to assess the extent of confidence that LLMs have in their answers and how it correlates with accuracy. Confidence is measured (i) qualitatively in terms of persistence in keeping their answer when prompted to reconsider, and (ii) quantitatively in terms of self-reported confidence score. We investigate the performance of three LLMs -- GPT4o, GPT4-turbo and Mistral -- on two benchmark sets of questions on causal judgement and formal fallacies and a set of probability and statistical puzzles and paradoxes. Although the LLMs show significantly better performance than random guessing, there is a wide variability in their tendency to change their initial answers. There is a positive correlation between qualitative confidence and accuracy, but the overall accuracy for the second answer is often worse than for the first answer. There is a strong tendency to overstate the self-reported confidence score. Confidence is only partially explained by the underlying token-level probability. The material effects of prompting on qualitative confidence and the strong tendency for overconfidence indicate that current LLMs do not have any internally coherent sense of confidence.

Advances in Large Language Models (LLMs) have enabled a new class of self-evolving agents that autonomously improve through interaction with the environment, demonstrating strong capabilities. However, self-evolution also introduces novel risks overlooked by current safety research. In this work, we study the case where an agent's self-evolution deviates in unintended ways, leading to undesirable or even harmful outcomes. We refer to this as Misevolution. To provide a systematic investigation, we evaluate misevolution along four key evolutionary pathways: model, memory, tool, and workflow. Our empirical findings reveal that misevolution is a widespread risk, affecting agents built even on top-tier LLMs (e.g., Gemini-2.5-Pro). Different emergent risks are observed in the self-evolutionary process, such as the degradation of safety alignment after memory accumulation, or the unintended introduction of vulnerabilities in tool creation and reuse. To our knowledge, this is the first study to systematically conceptualize misevolution and provide empirical evidence of its occurrence, highlighting an urgent need for new safety paradigms for self-evolving agents. Finally, we discuss potential mitigation strategies to inspire further research on building safer and more trustworthy self-evolving agents. Our code and data are available at https://github.com/ShaoShuai0605/Misevolution . Warning: this paper includes examples that may be offensive or harmful in nature.

Large Language Models (LLMs) have acquired ubiquitous attention for their performances across diverse domains. Our study here searches through LLMs' cognitive abilities and confidence dynamics. We dive deep into understanding the alignment between their self-assessed confidence and actual performance. We exploit these models with diverse sets of questionnaires and real-world scenarios and extract how LLMs exhibit confidence in their responses. Our findings reveal intriguing instances where models demonstrate high confidence even when they answer incorrectly. This is reminiscent of the Dunning-Kruger effect observed in human psychology. In contrast, there are cases where models exhibit low confidence with correct answers revealing potential underestimation biases. Our results underscore the need for a deeper understanding of their cognitive processes. By examining the nuances of LLMs' self-assessment mechanism, this investigation provides noteworthy revelations that serve to advance the functionalities and broaden the potential applications of these formidable language models.

Maintaining genetic diversity as a means to avoid premature convergence is critical in Genetic Programming. Several approaches have been proposed to achieve this, with some focusing on the mating phase from coupling dissimilar solutions to some form of self-adaptive selection mechanism. In nature, genetic diversity can be the consequence of many different factors, but when considering reproduction Sexual Selection can have an impact on promoting variety within a species. Specifically, Mate Choice often results in different selective pressures between sexes, which in turn may trigger evolutionary differences among them. Although some mechanisms of Sexual Selection have been applied to Genetic Programming in the past, the literature is scarce when it comes to mate choice. Recently, a way of modelling mating preferences by ideal mate representations was proposed, achieving good results when compared to a standard approach. These mating preferences evolve freely in a self-adaptive fashion, creating an evolutionary driving force of its own alongside fitness pressure. The inner mechanisms of this approach operate from personal choice, as each individual has its own representation of a perfect mate which affects the mate to be selected. In this paper, we compare this method against a random mate choice to assess whether there are advantages in evolving personal preferences. We conducted experiments using three symbolic regression problems and different mutation rates. The results show that self-adaptive mating preferences are able to create a more diverse set of solutions when compared to the traditional approach and a random mate approach (with statistically significant differences) and have a higher success rate in three of the six instances tested.

Retrieval-Augmented Generation (RAG) mitigates hallucinations in Large Language Models (LLMs) by integrating external knowledge. However, conflicts between parametric knowledge and retrieved context pose challenges, particularly when retrieved information is unreliable or the model's internal knowledge is outdated. In such cases, LLMs struggle to determine whether to rely more on their own parameters or the conflicted context. To address this, we propose **CK-PLUG**, a plug-and-play method for controlling LLMs' reliance on parametric and contextual knowledge. We introduce a novel knowledge consistency metric, Confidence Gain, which detects knowledge conflicts by measuring entropy shifts in token probability distributions after context insertion. CK-PLUG then enables fine-grained control over knowledge preference by adjusting the probability distribution of tokens with negative confidence gain through a single tuning parameter. Experiments demonstrate CK-PLUG's ability to significantly regulate knowledge reliance in counterfactual RAG scenarios while maintaining generation fluency and knowledge accuracy. For instance, on Llama3-8B, memory recall (MR) of RAG response can be adjusted within a broad range (9.9%-71.9%), compared to the baseline of 42.1%. Moreover, CK-PLUG supports adaptive control based on the model's confidence in both internal and external knowledge, achieving consistent performance improvements across various general RAG tasks. Our code is available at: https://github.com/byronBBL/CK-PLUG{this https URL}.

Large language models (LLMs) have demonstrated impressive performance on several tasks and are increasingly deployed in real-world applications. However, especially in high-stakes settings, it becomes vital to know when the output of an LLM may be unreliable. Depending on whether an answer is trustworthy, a system can then choose to route the question to another expert, or otherwise fall back on a safe default behavior. In this work, we study the extent to which LLMs can reliably indicate confidence in their answers, and how this notion of confidence can translate into downstream accuracy gains. We propose Self-REF, a lightweight training strategy to teach LLMs to express confidence in whether their answers are correct in a reliable manner. Self-REF introduces confidence tokens into the LLM, from which a confidence score can be extracted. Compared to conventional approaches such as verbalizing confidence and examining token probabilities, we demonstrate empirically that confidence tokens show significant improvements in downstream routing and rejection learning tasks.

As the marginal cost of scaling computation (data and parameters) during model pre-training continues to increase substantially, test-time scaling (TTS) has emerged as a promising direction for improving generative model performance by allocating additional computation at inference time. While TTS has demonstrated significant success across multiple language tasks, there remains a notable gap in understanding the test-time scaling behaviors of image and video generative models (diffusion-based or flow-based models). Although recent works have initiated exploration into inference-time strategies for vision tasks, these approaches face critical limitations: being constrained to task-specific domains, exhibiting poor scalability, or falling into reward over-optimization that sacrifices sample diversity. In this paper, we propose Evolutionary Search (EvoSearch), a novel, generalist, and efficient TTS method that effectively enhances the scalability of both image and video generation across diffusion and flow models, without requiring additional training or model expansion. EvoSearch reformulates test-time scaling for diffusion and flow models as an evolutionary search problem, leveraging principles from biological evolution to efficiently explore and refine the denoising trajectory. By incorporating carefully designed selection and mutation mechanisms tailored to the stochastic differential equation denoising process, EvoSearch iteratively generates higher-quality offspring while preserving population diversity. Through extensive evaluation across both diffusion and flow architectures for image and video generation tasks, we demonstrate that our method consistently outperforms existing approaches, achieves higher diversity, and shows strong generalizability to unseen evaluation metrics. Our project is available at the website https://tinnerhrhe.github.io/evosearch.

Symbolic regression (SR) is the problem of learning a symbolic expression from numerical data. Recently, deep neural models trained on procedurally-generated synthetic datasets showed competitive performance compared to more classical Genetic Programming (GP) algorithms. Unlike their GP counterparts, these neural approaches are trained to generate expressions from datasets given as context. This allows them to produce accurate expressions in a single forward pass at test time. However, they usually do not benefit from search abilities, which result in low performance compared to GP on out-of-distribution datasets. In this paper, we propose a novel method which provides the best of both worlds, based on a Monte-Carlo Tree Search procedure using a context-aware neural mutation model, which is initially pre-trained to learn promising mutations, and further refined from successful experiences in an online fashion. The approach demonstrates state-of-the-art performance on the well-known SRBench benchmark.

Large language models (LLMs) frequently refuse to respond to pseudo-malicious instructions: semantically harmless input queries triggering unnecessary LLM refusals due to conservative safety alignment, significantly impairing user experience. Collecting such instructions is crucial for evaluating and mitigating over-refusals, but existing instruction curation methods, like manual creation or instruction rewriting, either lack scalability or fail to produce sufficiently diverse and effective refusal-inducing prompts. To address these limitations, we introduce EVOREFUSE, a prompt optimization approach that generates diverse pseudo-malicious instructions consistently eliciting confident refusals across LLMs. EVOREFUSE employs an evolutionary algorithm exploring the instruction space in more diverse directions than existing methods via mutation strategies and recombination, and iteratively evolves seed instructions to maximize evidence lower bound on LLM refusal probability. Using EVOREFUSE, we create two novel datasets: EVOREFUSE-TEST, a benchmark of 582 pseudo-malicious instructions that outperforms the next-best benchmark with 140.41% higher average refusal triggering rate across 9 LLMs, 34.86% greater lexical diversity, and 40.03% improved LLM response confidence scores; and EVOREFUSE-ALIGN, which provides 3,000 pseudo-malicious instructions with responses for supervised and preference-based alignment training. LLAMA3.1-8B-INSTRUCT supervisedly fine-tuned on EVOREFUSE-ALIGN achieves up to 14.31% fewer over-refusals than models trained on the second-best alignment dataset, without compromising safety. Our analysis with EVOREFUSE-TEST reveals models trigger over-refusals by overly focusing on sensitive keywords while ignoring broader context.

Evolvability is an important feature that impacts the ability of evolutionary processes to find interesting novel solutions and to deal with changing conditions of the problem to solve. The estimation of evolvability is not straightforward and is generally too expensive to be directly used as selective pressure in the evolutionary process. Indirectly promoting evolvability as a side effect of other easier and faster to compute selection pressures would thus be advantageous. In an unbounded behavior space, it has already been shown that evolvable individuals naturally appear and tend to be selected as they are more likely to invade empty behavior niches. Evolvability is thus a natural byproduct of the search in this context. However, practical agents and environments often impose limits on the reach-able behavior space. How do these boundaries impact evolvability? In this context, can evolvability still be promoted without explicitly rewarding it? We show that Novelty Search implicitly creates a pressure for high evolvability even in bounded behavior spaces, and explore the reasons for such a behavior. More precisely we show that, throughout the search, the dynamic evaluation of novelty rewards individuals which are very mobile in the behavior space, which in turn promotes evolvability.

We show that a GPT-3 model can learn to express uncertainty about its own answers in natural language -- without use of model logits. When given a question, the model generates both an answer and a level of confidence (e.g. "90% confidence" or "high confidence"). These levels map to probabilities that are well calibrated. The model also remains moderately calibrated under distribution shift, and is sensitive to uncertainty in its own answers, rather than imitating human examples. To our knowledge, this is the first time a model has been shown to express calibrated uncertainty about its own answers in natural language. For testing calibration, we introduce the CalibratedMath suite of tasks. We compare the calibration of uncertainty expressed in words ("verbalized probability") to uncertainty extracted from model logits. Both kinds of uncertainty are capable of generalizing calibration under distribution shift. We also provide evidence that GPT-3's ability to generalize calibration depends on pre-trained latent representations that correlate with epistemic uncertainty over its answers.

In this work we introduce RITA: a suite of autoregressive generative models for protein sequences, with up to 1.2 billion parameters, trained on over 280 million protein sequences belonging to the UniRef-100 database. Such generative models hold the promise of greatly accelerating protein design. We conduct the first systematic study of how capabilities evolve with model size for autoregressive transformers in the protein domain: we evaluate RITA models in next amino acid prediction, zero-shot fitness, and enzyme function prediction, showing benefits from increased scale. We release the RITA models openly, to the benefit of the research community.

Large Language Models (LLMs) are increasingly deployed in high-stakes domains such as science, law, and healthcare, where accurate expressions of uncertainty are essential for reliability and trust. However, current LLMs are often observed to generate incorrect answers with high confidence, a phenomenon known as "overconfidence". Recent efforts have focused on calibrating LLMs' verbalized confidence: i.e., their expressions of confidence in text form, such as "I am 80% confident that...". Existing approaches either rely on prompt engineering or fine-tuning with heuristically generated uncertainty estimates, both of which have limited effectiveness and generalizability. Motivated by the notion of proper scoring rules for calibration in classical machine learning models, we introduce ConfTuner, a simple and efficient fine-tuning method that introduces minimal overhead and does not require ground-truth confidence scores or proxy confidence estimates. ConfTuner relies on a new loss function, tokenized Brier score, which we theoretically prove to be a proper scoring rule, intuitively meaning that it "correctly incentivizes the model to report its true probability of being correct". ConfTuner improves calibration across diverse reasoning tasks and generalizes to black-box models such as GPT-4o. Our results further show that better-calibrated confidence enables downstream gains in self-correction and model cascade, advancing the development of trustworthy LLM systems. The code is available at https://github.com/liushiliushi/ConfTuner.

Large language models (LLMs) often generate inaccurate or fabricated information and generally fail to indicate their confidence, which limits their broader applications. Previous work elicits confidence from LLMs by direct or self-consistency prompting, or constructing specific datasets for supervised finetuning. The prompting-based approaches have inferior performance, and the training-based approaches are limited to binary or inaccurate group-level confidence estimates. In this work, we present the advanced SaySelf, a training framework that teaches LLMs to express more accurate fine-grained confidence estimates. In addition, beyond the confidence scores, SaySelf initiates the process of directing LLMs to produce self-reflective rationales that clearly identify gaps in their parametric knowledge and explain their uncertainty. This is achieved by using an LLM to automatically summarize the uncertainties in specific knowledge via natural language. The summarization is based on the analysis of the inconsistency in multiple sampled reasoning chains, and the resulting data is utilized for supervised fine-tuning. Moreover, we utilize reinforcement learning with a meticulously crafted reward function to calibrate the confidence estimates, motivating LLMs to deliver accurate, high-confidence predictions and to penalize overconfidence in erroneous outputs. Experimental results in both in-distribution and out-of-distribution datasets demonstrate the effectiveness of SaySelf in reducing the confidence calibration error and maintaining the task performance. We show that the generated self-reflective rationales are reasonable and can further contribute to the calibration. The code is made public at https://github.com/xu1868/SaySelf.

Language models (LMs) perform well on standardized coding benchmarks but struggle with real-world software engineering tasks such as resolving GitHub issues in SWE-Bench, especially when model parameters are less than 100B. While smaller models are preferable in practice due to their lower computational cost, improving their performance remains challenging. Existing approaches primarily rely on supervised fine-tuning (SFT) with high-quality data, which is expensive to curate at scale. An alternative is test-time scaling: generating multiple outputs, scoring them using a verifier, and selecting the best one. Although effective, this strategy often requires excessive sampling and costly scoring, limiting its practical application. We propose Evolutionary Test-Time Scaling (EvoScale), a sample-efficient method that treats generation as an evolutionary process. By iteratively refining outputs via selection and mutation, EvoScale shifts the output distribution toward higher-scoring regions, reducing the number of samples needed to find correct solutions. To reduce the overhead from repeatedly sampling and selection, we train the model to self-evolve using reinforcement learning (RL). Rather than relying on external verifiers at inference time, the model learns to self-improve the scores of its own generations across iterations. Evaluated on SWE-Bench-Verified, EvoScale enables our 32B model, Satori-SWE-32B, to match or exceed the performance of models with over 100B parameters while using a few samples. Code, data, and models will be fully open-sourced.

The recent success of Large Language Models (LLMs) has catalyzed an increasing interest in their self-correction capabilities. This paper presents a comprehensive investigation into the intrinsic self-correction of LLMs, attempting to address the ongoing debate about its feasibility. Our research has identified an important latent factor - the "confidence" of LLMs - during the self-correction process. Overlooking this factor may cause the models to over-criticize themselves, resulting in unreliable conclusions regarding the efficacy of self-correction. We have experimentally observed that LLMs possess the capability to understand the "confidence" in their own responses. It motivates us to develop an "If-or-Else" (IoE) prompting framework, designed to guide LLMs in assessing their own "confidence", facilitating intrinsic self-corrections. We conduct extensive experiments and demonstrate that our IoE-based Prompt can achieve a consistent improvement regarding the accuracy of self-corrected responses over the initial answers. Our study not only sheds light on the underlying factors affecting self-correction in LLMs, but also introduces a practical framework that utilizes the IoE prompting principle to efficiently improve self-correction capabilities with "confidence". The code is available at https://github.com/MBZUAI-CLeaR/IoE-Prompting.git.

Test-time adaptation (TTA) methods, which generally rely on the model's predictions (e.g., entropy minimization) to adapt the source pretrained model to the unlabeled target domain, suffer from noisy signals originating from 1) incorrect or 2) open-set predictions. Long-term stable adaptation is hampered by such noisy signals, so training models without such error accumulation is crucial for practical TTA. To address these issues, including open-set TTA, we propose a simple yet effective sample selection method inspired by the following crucial empirical finding. While entropy minimization compels the model to increase the probability of its predicted label (i.e., confidence values), we found that noisy samples rather show decreased confidence values. To be more specific, entropy minimization attempts to raise the confidence values of an individual sample's prediction, but individual confidence values may rise or fall due to the influence of signals from numerous other predictions (i.e., wisdom of crowds). Due to this fact, noisy signals misaligned with such 'wisdom of crowds', generally found in the correct signals, fail to raise the individual confidence values of wrong samples, despite attempts to increase them. Based on such findings, we filter out the samples whose confidence values are lower in the adapted model than in the original model, as they are likely to be noisy. Our method is widely applicable to existing TTA methods and improves their long-term adaptation performance in both image classification (e.g., 49.4% reduced error rates with TENT) and semantic segmentation (e.g., 11.7% gain in mIoU with TENT).

We investigate the extent to which offline demonstration data can improve online learning. It is natural to expect some improvement, but the question is how, and by how much? We show that the degree of improvement must depend on the quality of the demonstration data. To generate portable insights, we focus on Thompson sampling (TS) applied to a multi-armed bandit as a prototypical online learning algorithm and model. The demonstration data is generated by an expert with a given competence level, a notion we introduce. We propose an informed TS algorithm that utilizes the demonstration data in a coherent way through Bayes' rule and derive a prior-dependent Bayesian regret bound. This offers insight into how pretraining can greatly improve online performance and how the degree of improvement increases with the expert's competence level. We also develop a practical, approximate informed TS algorithm through Bayesian bootstrapping and show substantial empirical regret reduction through experiments.

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.

In the realm of machine learning, traditional model development and automated approaches like AutoML typically rely on layers of abstraction, such as tree-based or Cartesian genetic programming. Our study introduces "Guided Evolution" (GE), a novel framework that diverges from these methods by utilizing Large Language Models (LLMs) to directly modify code. GE leverages LLMs for a more intelligent, supervised evolutionary process, guiding mutations and crossovers. Our unique "Evolution of Thought" (EoT) technique further enhances GE by enabling LLMs to reflect on and learn from the outcomes of previous mutations. This results in a self-sustaining feedback loop that augments decision-making in model evolution. GE maintains genetic diversity, crucial for evolutionary algorithms, by leveraging LLMs' capability to generate diverse responses from expertly crafted prompts and modulate model temperature. This not only accelerates the evolution process but also injects expert like creativity and insight into the process. Our application of GE in evolving the ExquisiteNetV2 model demonstrates its efficacy: the LLM-driven GE autonomously produced variants with improved accuracy, increasing from 92.52% to 93.34%, without compromising model compactness. This underscores the potential of LLMs to accelerate the traditional model design pipeline, enabling models to autonomously evolve and enhance their own designs.

Test-Time Scaling (TTS) methods for enhancing Large Language Model (LLM) reasoning often incur substantial computational costs, primarily due to extensive reliance on external Process Reward Models (PRMs) or sampling methods like Best-of-N (BoN). This paper introduces Guided by Gut (GG), an efficient self-guided TTS framework that achieves PRM-level performance without costly external verifier models. Our method employs a lightweight tree search guided solely by intrinsic LLM signals, token-level confidence and step novelty. One critical innovation is improving the reliability of internal confidence estimates via a targeted reinforcement learning fine-tuning phase. Empirical evaluations on challenging mathematical reasoning benchmarks demonstrate that GG enables smaller models (e.g., 1.5B parameters) to achieve accuracy matching or surpassing significantly larger models (e.g., 32B-70B parameters), while reducing GPU memory usage by up to 10x. Compared to PRM-based methods, GG achieves comparable accuracy with 8x faster inference speeds and 4-5x lower memory usage. Additionally, GG reduces KV cache memory usage by approximately 50% compared to the BoN strategy, facilitating more efficient and practical deployment of TTS techniques.

To maintain user trust, large language models (LLMs) should signal low confidence on examples where they are incorrect, instead of misleading the user. The standard approach of estimating confidence is to use the softmax probabilities of these models, but as of November 2023, state-of-the-art LLMs such as GPT-4 and Claude-v1.3 do not provide access to these probabilities. We first study eliciting confidence linguistically -- asking an LLM for its confidence in its answer -- which performs reasonably (80.5% AUC on GPT-4 averaged across 12 question-answering datasets -- 7% above a random baseline) but leaves room for improvement. We then explore using a surrogate confidence model -- using a model where we do have probabilities to evaluate the original model's confidence in a given question. Surprisingly, even though these probabilities come from a different and often weaker model, this method leads to higher AUC than linguistic confidences on 9 out of 12 datasets. Our best method composing linguistic confidences and surrogate model probabilities gives state-of-the-art confidence estimates on all 12 datasets (84.6% average AUC on GPT-4).

A critical component in the trustworthiness of LLMs is reliable uncertainty communication, yet LLMs often use assertive language when conveying false claims, leading to over-reliance and eroded trust. We present the first systematic study of faithful confidence calibration of LLMs, benchmarking models' ability to use linguistic expressions of uncertainty that faithfully reflect their intrinsic uncertainty, across a comprehensive array of models, datasets, and prompting strategies. Our results demonstrate that LLMs largely fail at this task, and that existing interventions are insufficient: standard prompt approaches provide only marginal gains, and existing, factuality-based calibration techniques can even harm faithful calibration. To address this critical gap, we introduce MetaFaith, a novel prompt-based calibration approach inspired by human metacognition. We show that MetaFaith robustly improves faithful calibration across diverse models and task domains, enabling up to 61% improvement in faithfulness and achieving an 83% win rate over original generations as judged by humans.

Zero-shot LLMs are now also used for textual classification tasks, e.g., sentiment/emotion detection of a given input as a sentence/article. However, their performance can be suboptimal in such data annotation tasks. We introduce a novel technique Perceived Confidence Scoring (PCS) that evaluates LLM's confidence for its classification of an input by leveraging Metamorphic Relations (MRs). The MRs generate semantically equivalent yet textually mutated versions of the input. Following the principles of Metamorphic Testing (MT), the mutated versions are expected to have annotation labels similar to the input. By analyzing the consistency of LLM responses across these variations, PCS computes a confidence score based on the frequency of predicted labels. PCS can be used both for single LLM and multiple LLM settings (e.g., majority voting). We introduce an algorithm Perceived Differential Evolution (PDE) that determines the optimal weights assigned to the MRs and the LLMs for a classification task. Empirical evaluation shows PCS significantly improves zero-shot accuracy for Llama-3-8B-Instruct (4.96%) and Mistral-7B-Instruct-v0.3 (10.52%), with Gemma-2-9b-it showing a 9.39% gain. When combining all three models, PCS significantly outperforms majority voting by 7.75%.

Noise is a ubiquitous feature of the physical world. As a result, the first prerequisite of life is fault tolerance: maintaining integrity of state despite external bombardment. Recent experimental advances have revealed that biological systems achieve fault tolerance by implementing mathematically intricate error-correcting codes and by organizing in a modular fashion that physically separates functionally distinct subsystems. These elaborate structures represent a vanishing volume in the massive genetic configuration space. How is it possible that the primitive process of evolution, by which all biological systems evolved, achieved such unusual results? In this work, through experiments in Boolean networks, we show that the simultaneous presence of error correction and modularity in biological systems is no coincidence. Rather, it is a typical co-occurrence in noisy dynamic systems undergoing evolution. From this, we deduce the principle of error correction enhanced evolvability: systems possessing error-correcting codes are more effectively improved by evolution than those without.

For large language models (LLMs) to be trusted by humans they need to be well-calibrated in the sense that they can accurately assess and communicate how likely it is that their predictions are correct. Recent work has focused on the quality of internal LLM confidence assessments, but the question remains of how well LLMs can communicate this internal model confidence to human users. This paper explores the disparity between external human confidence in an LLM's responses and the internal confidence of the model. Through experiments involving multiple-choice questions, we systematically examine human users' ability to discern the reliability of LLM outputs. Our study focuses on two key areas: (1) assessing users' perception of true LLM confidence and (2) investigating the impact of tailored explanations on this perception. The research highlights that default explanations from LLMs often lead to user overestimation of both the model's confidence and its' accuracy. By modifying the explanations to more accurately reflect the LLM's internal confidence, we observe a significant shift in user perception, aligning it more closely with the model's actual confidence levels. This adjustment in explanatory approach demonstrates potential for enhancing user trust and accuracy in assessing LLM outputs. The findings underscore the importance of transparent communication of confidence levels in LLMs, particularly in high-stakes applications where understanding the reliability of AI-generated information is essential.

The human intrinsic desire to pursue knowledge, also known as curiosity, is considered essential in the process of skill acquisition. With the aid of artificial curiosity, we could equip current techniques for control, such as Reinforcement Learning, with more natural exploration capabilities. A promising approach in this respect has consisted of using Bayesian surprise on model parameters, i.e. a metric for the difference between prior and posterior beliefs, to favour exploration. In this contribution, we propose to apply Bayesian surprise in a latent space representing the agent's current understanding of the dynamics of the system, drastically reducing the computational costs. We extensively evaluate our method by measuring the agent's performance in terms of environment exploration, for continuous tasks, and looking at the game scores achieved, for video games. Our model is computationally cheap and compares positively with current state-of-the-art methods on several problems. We also investigate the effects caused by stochasticity in the environment, which is often a failure case for curiosity-driven agents. In this regime, the results suggest that our approach is resilient to stochastic transitions.

Reward models can significantly enhance the reasoning capabilities of large language models (LLMs), but they typically require extensive curated data and costly training. To mitigate these challenges, training-free approaches such as LLM-as-a-Judge leverage the intrinsic reasoning abilities of LLMs to evaluate responses, achieving promising results. Recent works have also indicated that model confidence can serve effectively as a reward metric, distinguishing between chain-of-thought (CoT) and non-CoT paths. However, the concept of using confidence as a reward has not been comprehensively studied. In this work, we systematically investigate Confidence-as-a-Reward (CRew), a simple yet powerful training-free method that utilizes token-level confidence in the model's final answers as a proxy for reward, especially suitable for close-ended tasks. Through extensive experiments on mathematical reasoning tasks, we demonstrate that CRew outperforms existing training-free reward approaches on the MATH500 and RewardMATH benchmarks, and even surpasses most trained reward models. We further identify a strong correlation between CRew scores and the actual reasoning performance of the model. Additionally, we find that CRew can effectively filter high-quality training data. Building upon these insights, we propose CRew-DPO, a training strategy that constructs preference data from confidence scores combined with correctness signals. Finetuning with CRew-DPO further enhances the model's judging capabilities and consistently outperforms existing self-training methods.

Foundation models, specifically Large Language Models (LLMs), have lately gained wide-spread attention and adoption. Reinforcement Learning with Human Feedback (RLHF) involves training a reward model to capture desired behaviors, which is then used to align LLM's. These reward models are additionally used at inference-time to estimate LLM responses' adherence to those desired behaviors. However, there is little work measuring how robust these reward models are to distribution shifts. In this work, we evaluate how reward model performance - measured via accuracy and calibration (i.e. alignment between accuracy and confidence) - is affected by distribution shift. We show novel calibration patterns and accuracy drops due to OOD prompts and responses, and that the reward model is more sensitive to shifts in responses than prompts. Additionally, we adapt an OOD detection technique commonly used in classification to the reward model setting to detect these distribution shifts in prompts and responses.

Multimodal machine learning has achieved remarkable progress in a wide range of scenarios. However, the reliability of multimodal learning remains largely unexplored. In this paper, through extensive empirical studies, we identify current multimodal classification methods suffer from unreliable predictive confidence that tend to rely on partial modalities when estimating confidence. Specifically, we find that the confidence estimated by current models could even increase when some modalities are corrupted. To address the issue, we introduce an intuitive principle for multimodal learning, i.e., the confidence should not increase when one modality is removed. Accordingly, we propose a novel regularization technique, i.e., Calibrating Multimodal Learning (CML) regularization, to calibrate the predictive confidence of previous methods. This technique could be flexibly equipped by existing models and improve the performance in terms of confidence calibration, classification accuracy, and model robustness.

Large reasoning models (LRMs) have recently demonstrated impressive capabilities in complex reasoning tasks by leveraging increased test-time computation and exhibiting behaviors reminiscent of human-like self-reflection. While LRMs show a clear capacity for valuable self-reflection, how this ability interacts with other model behaviors remains underexplored. We investigate this connection by analyzing verbalized confidence, how models articulate their certainty, as a lens into the nature of self-reflection in LRMs. We find that supervised fine-tuning on reasoning traces (i.e., distillation) and reinforcement learning can improve verbalized calibration in reasoning-intensive settings in a progressive, laddered fashion. However, our results also indicate that reasoning models may possess a diminished awareness of their own knowledge boundaries, as evidenced by significantly lower "I don't know" response rates on factuality benchmarks. Moreover, we examine the relationship between verbalized confidence and reasoning chains, finding that models tend to express higher confidence when providing shorter or less elaborate reasoning. Our findings highlight how reasoning-oriented training can enhance performance in reasoning-centric tasks while potentially incurring a "reasoning tax," a cost reflected in the model's reduced ability to accurately recognize the limits of its own knowledge in small-scale models. More broadly, our work showcases how this erosion of knowledge boundaries can compromise model faithfulness, as models grow more confident without a commensurate understanding of when they should abstain.

Tool-using agents that act in the world need to be both useful and safe. Well-calibrated model confidences can be used to weigh the risk versus reward of potential actions, but prior work shows that many models are poorly calibrated. Inspired by interpretability literature exploring the internals of models, we propose a novel class of model-internal confidence estimators (MICE) to better assess confidence when calling tools. MICE first decodes from each intermediate layer of the language model using logitLens and then computes similarity scores between each layer's generation and the final output. These features are fed into a learned probabilistic classifier to assess confidence in the decoded output. On the simulated trial and error (STE) tool-calling dataset using Llama3 models, we find that MICE beats or matches the baselines on smoothed expected calibration error. Using MICE confidences to determine whether to call a tool significantly improves over strong baselines on a new metric, expected tool-calling utility. Further experiments show that MICE is sample-efficient, can generalize zero-shot to unseen APIs, and results in higher tool-calling utility in scenarios with varying risk levels. Our code is open source, available at https://github.com/microsoft/mice_for_cats.

Best-of-N selection is a key technique for improving the reasoning performance of Large Language Models (LLMs) through increased test-time computation. Current state-of-the-art methods often employ computationally intensive reward models for response evaluation and selection. Reward-free alternatives, like self-consistency and universal self-consistency, are limited in their ability to handle open-ended generation tasks or scale effectively. To address these limitations, we propose self-certainty, a novel and efficient metric that leverages the inherent probability distribution of LLM outputs to estimate response quality without requiring external reward models. We hypothesize that higher distributional self-certainty, aggregated across multiple samples, correlates with improved response accuracy, as it reflects greater confidence in the generated output. Through extensive experiments on various reasoning tasks, we demonstrate that self-certainty (1) scales effectively with increasing sample size N, akin to reward models but without the computational overhead; (2) complements chain-of-thought, improving reasoning performance beyond greedy decoding; and (3) generalizes to open-ended tasks where traditional self-consistency methods fall short. Our findings establish self-certainty as a practical and efficient way for improving LLM reasoning capabilities. The code is available at https://github.com/backprop07/Self-Certainty

Protein fitness optimization involves finding a protein sequence that maximizes desired quantitative properties in a combinatorially large design space of possible sequences. Recent developments in steering protein generative models (e.g diffusion models, language models) offer a promising approach. However, by and large, past studies have optimized surrogate rewards and/or utilized large amounts of labeled data for steering, making it unclear how well existing methods perform and compare to each other in real-world optimization campaigns where fitness is measured by low-throughput wet-lab assays. In this study, we explore fitness optimization using small amounts (hundreds) of labeled sequence-fitness pairs and comprehensively evaluate strategies such as classifier guidance and posterior sampling for guiding generation from different discrete diffusion models of protein sequences. We also demonstrate how guidance can be integrated into adaptive sequence selection akin to Thompson sampling in Bayesian optimization, showing that plug-and-play guidance strategies offer advantages compared to alternatives such as reinforcement learning with protein language models.

Estimating uncertainty or confidence in the responses of a model can be significant in evaluating trust not only in the responses, but also in the model as a whole. In this paper, we explore the problem of estimating confidence for responses of large language models (LLMs) with simply black-box or query access to them. We propose a simple and extensible framework where, we engineer novel features and train a (interpretable) model (viz. logistic regression) on these features to estimate the confidence. We empirically demonstrate that our simple framework is effective in estimating confidence of flan-ul2, llama-13b and mistral-7b with it consistently outperforming existing black-box confidence estimation approaches on benchmark datasets such as TriviaQA, SQuAD, CoQA and Natural Questions by even over 10% (on AUROC) in some cases. Additionally, our interpretable approach provides insight into features that are predictive of confidence, leading to the interesting and useful discovery that our confidence models built for one LLM generalize zero-shot across others on a given dataset.

Large language models (LLMs) excel at reasoning, yet post-training remains critical for aligning their behavior with task goals. Existing reinforcement learning (RL) methods often depend on costly human annotations or external reward models. We propose Reinforcement Learning via Self-Confidence (RLSC), which uses the model's own confidence as reward signals-eliminating the need for labels, preference models, or reward engineering. Applied to Qwen2.5-Math-7B with only 16 samples per question and 10 or 20 training steps, RLSC improves accuracy by +13.4% on AIME2024, +21.2% on MATH500, +21.7% on Minerva Math, +20.8% on Olympiadbench, and +9.7% on AMC23. RLSC provides a simple, scalable post-training method for inference models, requiring only a small number of samples and unlabelled supervision.

Multimodal large language models (MLLMs) hold considerable promise for applications in healthcare. However, their deployment in safety-critical settings is hindered by two key limitations: (i) sensitivity to prompt design, and (ii) a tendency to generate incorrect responses with high confidence. As clinicians may rely on a model's stated confidence to gauge the reliability of its predictions, it is especially important that when a model expresses high confidence, it is also highly accurate. We introduce Prompt4Trust, the first reinforcement learning (RL) framework for prompt augmentation targeting confidence calibration in MLLMs. A lightweight LLM is trained to produce context-aware auxiliary prompts that guide a downstream task MLLM to generate responses in which the expressed confidence more accurately reflects predictive accuracy. Unlike conventional calibration techniques, Prompt4Trust specifically prioritizes aspects of calibration most critical for safe and trustworthy clinical decision-making. Beyond improvements driven by this clinically motivated calibration objective, our proposed method also improves task accuracy, achieving state-of-the-art medical visual question answering (VQA) performance on the PMC-VQA benchmark, which is composed of multiple-choice questions spanning diverse medical imaging modalities. Moreover, our framework trained with a small downstream task MLLM showed promising zero-shot generalization to larger MLLMs in our experiments, suggesting the potential for scalable calibration without the associated computational costs. This work demonstrates the potential of automated yet human-aligned prompt engineering for improving the the trustworthiness of MLLMs in safety critical settings. Our codebase can be found at https://github.com/xingbpshen/prompt4trust.

Test-time scaling seeks to improve the reasoning performance of large language models (LLMs) by adding computational resources. A prevalent approach within the field is sampling-based test-time scaling methods, which enhance reasoning by generating multiple reasoning paths for a given input during inference. However, despite its practical success, the theoretical foundations remain underexplored. In this paper, we provide the first theoretical framework for analyzing sampling-based test-time scaling methods, grounded in the perspective of confidence estimation. Based on the framework, we analyze two dominant paradigms: self-consistency and perplexity, and reveal key limitations: self-consistency suffers from high estimation error while perplexity exhibits substantial modeling error and possible degradation of the estimation error convergence. To address these limitations, we introduce RPC, a hybrid method that leverages our theoretical insights through two key components: Perplexity Consistency and Reasoning Pruning. Perplexity Consistency combines the strengths of self-consistency and perplexity, boosting the convergence rate of estimation error from linear to exponential while preserving model error. Reasoning Pruning prevents degradation by eliminating low-probability reasoning paths. Both theoretical analysis and empirical results across seven benchmark datasets demonstrate that RPC has a strong potential for reducing reasoning error. Notably, RPC achieves reasoning performance comparable to self-consistency while not only enhancing confidence reliability but also reducing sampling costs by 50%. The code and resources are available at https://wnjxyk.github.io/RPC.

This paper presents a new methodology to alleviate the fundamental trade-off between accuracy and latency in spiking neural networks (SNNs). The approach involves decoding confidence information over time from the SNN outputs and using it to develop a decision-making agent that can dynamically determine when to terminate each inference. The proposed method, Dynamic Confidence, provides several significant benefits to SNNs. 1. It can effectively optimize latency dynamically at runtime, setting it apart from many existing low-latency SNN algorithms. Our experiments on CIFAR-10 and ImageNet datasets have demonstrated an average 40% speedup across eight different settings after applying Dynamic Confidence. 2. The decision-making agent in Dynamic Confidence is straightforward to construct and highly robust in parameter space, making it extremely easy to implement. 3. The proposed method enables visualizing the potential of any given SNN, which sets a target for current SNNs to approach. For instance, if an SNN can terminate at the most appropriate time point for each input sample, a ResNet-50 SNN can achieve an accuracy as high as 82.47% on ImageNet within just 4.71 time steps on average. Unlocking the potential of SNNs needs a highly-reliable decision-making agent to be constructed and fed with a high-quality estimation of ground truth. In this regard, Dynamic Confidence represents a meaningful step toward realizing the potential of SNNs.

Scaling the test-time compute of large language models has demonstrated impressive performance on reasoning benchmarks. However, existing evaluations of test-time scaling make the strong assumption that a reasoning system should always give an answer to any question provided. This overlooks concerns about whether a model is confident in its answer, and whether it is appropriate to always provide a response. To address these concerns, we extract confidence scores during reasoning for thresholding model responses. We find that increasing compute budget at inference time not only helps models answer more questions correctly, but also increases confidence in correct responses. We then extend the current paradigm of zero-risk responses during evaluation by considering settings with non-zero levels of response risk, and suggest a recipe for reporting evaluations under these settings.

One of the critical phases in software development is software testing. Testing helps with identifying potential bugs and reducing maintenance costs. The goal of automated test generation tools is to ease the development of tests by suggesting efficient bug-revealing tests. Recently, researchers have leveraged Large Language Models (LLMs) of code to generate unit tests. While the code coverage of generated tests was usually assessed, the literature has acknowledged that the coverage is weakly correlated with the efficiency of tests in bug detection. To improve over this limitation, in this paper, we introduce MuTAP for improving the effectiveness of test cases generated by LLMs in terms of revealing bugs by leveraging mutation testing. Our goal is achieved by augmenting prompts with surviving mutants, as those mutants highlight the limitations of test cases in detecting bugs. MuTAP is capable of generating effective test cases in the absence of natural language descriptions of the Program Under Test (PUTs). We employ different LLMs within MuTAP and evaluate their performance on different benchmarks. Our results show that our proposed method is able to detect up to 28% more faulty human-written code snippets. Among these, 17% remained undetected by both the current state-of-the-art fully automated test generation tool (i.e., Pynguin) and zero-shot/few-shot learning approaches on LLMs. Furthermore, MuTAP achieves a Mutation Score (MS) of 93.57% on synthetic buggy code, outperforming all other approaches in our evaluation. Our findings suggest that although LLMs can serve as a useful tool to generate test cases, they require specific post-processing steps to enhance the effectiveness of the generated test cases which may suffer from syntactic or functional errors and may be ineffective in detecting certain types of bugs and testing corner cases PUTs.

Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we show that existing machine learning-based docking models have very weak generalization abilities. We carefully analyze the scaling laws of ML-based docking and show that, by scaling data and model size, as well as integrating synthetic data strategies, we are able to significantly increase the generalization capacity and set new state-of-the-art performance across benchmarks. Further, we propose Confidence Bootstrapping, a new training paradigm that solely relies on the interaction between diffusion and confidence models and exploits the multi-resolution generation process of diffusion models. We demonstrate that Confidence Bootstrapping significantly improves the ability of ML-based docking methods to dock to unseen protein classes, edging closer to accurate and generalizable blind docking methods.

Large Language Models (LLMs) are often augmented with external information as contexts, but this external information can sometimes be inaccurate or even intentionally misleading. We argue that robust LLMs should demonstrate situated faithfulness, dynamically calibrating their trust in external information based on their confidence in the internal knowledge and the external context. To benchmark this capability, we evaluate LLMs across several QA datasets, including a newly created dataset called RedditQA featuring in-the-wild incorrect contexts sourced from Reddit posts. We show that when provided with both correct and incorrect contexts, both open-source and proprietary models tend to overly rely on external information, regardless of its factual accuracy. To enhance situated faithfulness, we propose two approaches: Self-Guided Confidence Reasoning (SCR) and Rule-Based Confidence Reasoning (RCR). SCR enables models to self-access the confidence of external information relative to their own internal knowledge to produce the most accurate answer. RCR, in contrast, extracts explicit confidence signals from the LLM and determines the final answer using predefined rules. Our results show that for LLMs with strong reasoning capabilities, such as GPT-4o and GPT-4o mini, SCR outperforms RCR, achieving improvements of up to 24.2% over a direct input augmentation baseline. Conversely, for a smaller model like Llama-3-8B, RCR outperforms SCR. Fine-tuning SCR with our proposed Confidence Reasoning Direct Preference Optimization (CR-DPO) method improves performance on both seen and unseen datasets, yielding an average improvement of 8.9% on Llama-3-8B. In addition to quantitative results, we offer insights into the relative strengths of SCR and RCR. Our findings highlight promising avenues for improving situated faithfulness in LLMs. The data and code are released.

It is important for Large Language Models to be aware of the boundary of their knowledge, the mechanism of identifying known and unknown queries. This type of awareness can help models perform adaptive inference, such as invoking RAG, engaging in slow and deep thinking, or adopting the abstention mechanism, which is beneficial to the development of efficient and trustworthy AI. In this work, we propose a method to detect knowledge boundaries via Query-Level Uncertainty, which aims to determine if the model is able to address a given query without generating any tokens. To this end, we introduce a novel and training-free method called Internal Confidence, which leverages self-evaluations across layers and tokens. Empirical results on both factual QA and mathematical reasoning tasks demonstrate that our internal confidence can outperform several baselines. Furthermore, we showcase that our proposed method can be used for efficient RAG and model cascading, which is able to reduce inference costs while maintaining performance.

Large Language Models (LLMs) have shown remarkable capabilities across various tasks, but their deployment in high-stake domains requires consistent performance across multiple interaction rounds. This paper introduces a comprehensive framework for evaluating and improving LLM response consistency, making three key contributions. First, we propose a novel Position-Weighted Consistency (PWC) score that captures both the importance of early-stage stability and recovery patterns in multi-turn interactions. Second, we present a carefully curated benchmark dataset spanning diverse domains and difficulty levels, specifically designed to evaluate LLM consistency under various challenging follow-up scenarios. Third, we introduce Confidence-Aware Response Generation (CARG), a framework that significantly improves response stability by incorporating model confidence signals into the generation process. Empirical results demonstrate that CARG significantly improves response stability without sacrificing accuracy, underscoring its potential for reliable LLM deployment in critical applications.

Cascades are a classical strategy to enable inference cost to vary adaptively across samples, wherein a sequence of classifiers are invoked in turn. A deferral rule determines whether to invoke the next classifier in the sequence, or to terminate prediction. One simple deferral rule employs the confidence of the current classifier, e.g., based on the maximum predicted softmax probability. Despite being oblivious to the structure of the cascade -- e.g., not modelling the errors of downstream models -- such confidence-based deferral often works remarkably well in practice. In this paper, we seek to better understand the conditions under which confidence-based deferral may fail, and when alternate deferral strategies can perform better. We first present a theoretical characterisation of the optimal deferral rule, which precisely characterises settings under which confidence-based deferral may suffer. We then study post-hoc deferral mechanisms, and demonstrate they can significantly improve upon confidence-based deferral in settings where (i) downstream models are specialists that only work well on a subset of inputs, (ii) samples are subject to label noise, and (iii) there is distribution shift between the train and test set.

This paper pursues the insight that large language models (LLMs) trained to generate code can vastly improve the effectiveness of mutation operators applied to programs in genetic programming (GP). Because such LLMs benefit from training data that includes sequential changes and modifications, they can approximate likely changes that humans would make. To highlight the breadth of implications of such evolution through large models (ELM), in the main experiment ELM combined with MAP-Elites generates hundreds of thousands of functional examples of Python programs that output working ambulating robots in the Sodarace domain, which the original LLM had never seen in pre-training. These examples then help to bootstrap training a new conditional language model that can output the right walker for a particular terrain. The ability to bootstrap new models that can output appropriate artifacts for a given context in a domain where zero training data was previously available carries implications for open-endedness, deep learning, and reinforcement learning. These implications are explored here in depth in the hope of inspiring new directions of research now opened up by ELM.

One of the most widely used methods to evaluate LLMs are Multiple Choice Question (MCQ) tests. MCQ benchmarks enable the testing of LLM knowledge on almost any topic at scale as the results can be processed automatically. To help the LLM answer, a few examples called few shots can be included in the prompt. Moreover, the LLM can be asked to answer the question directly with the selected option or to first provide the reasoning and then the selected answer, which is known as chain of thought. In addition to checking whether the selected answer is correct, the evaluation can look at the LLM-estimated probability of its response as an indication of the confidence of the LLM in the response. In this paper, we study how the LLM confidence in its answer depends on whether the model has been asked to answer directly or to provide the reasoning before answering. The results of the evaluation of questions on a wide range of topics in seven different models show that LLMs are more confident in their answers when they provide reasoning before the answer. This occurs regardless of whether the selected answer is correct. Our hypothesis is that this behavior is due to the reasoning that modifies the probability of the selected answer, as the LLM predicts the answer based on the input question and the reasoning that supports the selection made. Therefore, LLM estimated probabilities seem to have intrinsic limitations that should be understood in order to use them in evaluation procedures. Interestingly, the same behavior has been observed in humans, for whom explaining an answer increases confidence in its correctness.

Empowering large language models to accurately express confidence in their answers is essential for trustworthy decision-making. Previous confidence elicitation methods, which primarily rely on white-box access to internal model information or model fine-tuning, have become less suitable for LLMs, especially closed-source commercial APIs. This leads to a growing need to explore the untapped area of black-box approaches for LLM uncertainty estimation. To better break down the problem, we define a systematic framework with three components: prompting strategies for eliciting verbalized confidence, sampling methods for generating multiple responses, and aggregation techniques for computing consistency. We then benchmark these methods on two key tasks-confidence calibration and failure prediction-across five types of datasets (e.g., commonsense and arithmetic reasoning) and five widely-used LLMs including GPT-4 and LLaMA 2 Chat. Our analysis uncovers several key insights: 1) LLMs, when verbalizing their confidence, tend to be overconfident, potentially imitating human patterns of expressing confidence. 2) As model capability scales up, both calibration and failure prediction performance improve. 3) Employing our proposed strategies, such as human-inspired prompts, consistency among multiple responses, and better aggregation strategies can help mitigate this overconfidence from various perspectives. 4) Comparisons with white-box methods indicate that while white-box methods perform better, the gap is narrow, e.g., 0.522 to 0.605 in AUROC. Despite these advancements, none of these techniques consistently outperform others, and all investigated methods struggle in challenging tasks, such as those requiring professional knowledge, indicating significant scope for improvement. We believe this study can serve as a strong baseline and provide insights for eliciting confidence in black-box LLMs.

Next token prediction paradigm has been prevailing for autoregressive models in the era of LLMs. The current default sampling choice for popular LLMs is temperature scaling together with nucleus sampling to balance diversity and coherence. Nevertheless, such approach leads to inferior performance in various NLP tasks when the model is not certain about testing questions. To this end, we propose a brand new training-free decoding strategy, dubbed as Cautious Next Token Prediction (CNTP). In the decoding process, if the model has comparatively high prediction entropy at a certain step, we sample multiple trials starting from the step independently and stop when encountering any punctuation. Then we select the trial with the lowest perplexity score viewed as the most probable and reliable trial path given the model's capacity. The trial number is negatively correlated with the prediction confidence, i.e., the less confident the model is, the more trials it should sample. This is consistent with human beings' behaviour: when feeling uncertain or unconfident, one tends to think more creatively, exploring multiple thinking paths, to cautiously select the path one feels most confident about. Extensive experiments on both LLMs and MLLMs show that our proposed CNTP approach outperforms existing standard decoding strategies consistently by a clear margin. Moreover, the integration of CNTP with self consistency can further improve over vanilla self consistency. We believe our proposed CNTP has the potential to become one of the default choices for LLM decoding. Code is available at https://github.com/wyzjack/CNTP.

Model evolution and constant availability of data are two common phenomena in large-scale real-world machine learning applications, e.g. ads and recommendation systems. To adapt, the real-world system typically retrain with all available data and online learn with recently available data to update the models periodically with the goal of better serving performance. In this paper, we propose a novel framework, named Confidence Ranking, which designs the optimization objective as a ranking function with two different models. Our confidence ranking loss allows direct optimization of the logits output for different convex surrogate functions of metrics, e.g. AUC and Accuracy depending on the target task and dataset. Armed with our proposed methods, our experiments show that the introduction of confidence ranking loss can outperform all baselines on the CTR prediction tasks of public and industrial datasets. This framework has been deployed in the advertisement system of JD.com to serve the main traffic in the fine-rank stage.

This study investigates GPT-4's assessment of its performance in healthcare applications. A simple prompting technique was used to prompt the LLM with questions taken from the United States Medical Licensing Examination (USMLE) questionnaire and it was tasked to evaluate its confidence score before posing the question and after asking the question. The questionnaire was categorized into two groups-questions with feedback (WF) and questions with no feedback(NF) post-question. The model was asked to provide absolute and relative confidence scores before and after each question. The experimental findings were analyzed using statistical tools to study the variability of confidence in WF and NF groups. Additionally, a sequential analysis was conducted to observe the performance variation for the WF and NF groups. Results indicate that feedback influences relative confidence but doesn't consistently increase or decrease it. Understanding the performance of LLM is paramount in exploring its utility in sensitive areas like healthcare. This study contributes to the ongoing discourse on the reliability of AI, particularly of LLMs like GPT-4, within healthcare, offering insights into how feedback mechanisms might be optimized to enhance AI-assisted medical education and decision support.

Iterative preference optimization has recently become one of the de-facto training paradigms for large language models (LLMs), but the performance is still underwhelming due to too much noisy preference data yielded in the loop. To combat this issue, we present an Uncertainty-enhanced Preference Optimization (UPO) framework to make the LLM self-evolve with reliable feedback. The key idea is mitigating the noisy preference data derived from the current policy and reward models by performing pair-wise uncertainty estimation and judiciously reliable feedback sampling. To reach this goal, we thus introduce an estimator model, which incorporates Monte Carlo (MC) dropout in Bayesian neural network (BNN) to perform uncertainty estimation for the preference data derived from the LLM policy. Compared to the existing methods that directly filter generated responses based on the reward score, the estimator focuses on the model uncertainty in a pair-wise manner and effectively bypasses the confirmation bias problem of the reward model. Additionally, we also propose an uncertainty-enhanced self-evolution algorithm to improve the robustness of preference optimization and encourage the LLM to generate responses with both high reward and certainty. Extensive experiments over multiple benchmarks demonstrate that our framework substantially alleviates the noisy problem and improves the performance of iterative preference optimization.

This paper describes Meta's ACH system for mutation-guided LLM-based test generation. ACH generates relatively few mutants (aka simulated faults), compared to traditional mutation testing. Instead, it focuses on generating currently undetected faults that are specific to an issue of concern. From these currently uncaught faults, ACH generates tests that can catch them, thereby `killing' the mutants and consequently hardening the platform against regressions. We use privacy concerns to illustrate our approach, but ACH can harden code against {\em any} type of regression. In total, ACH was applied to 10,795 Android Kotlin classes in 7 software platforms deployed by Meta, from which it generated 9,095 mutants and 571 privacy-hardening test cases. ACH also deploys an LLM-based equivalent mutant detection agent that achieves a precision of 0.79 and a recall of 0.47 (rising to 0.95 and 0.96 with simple pre-processing). ACH was used by Messenger and WhatsApp test-a-thons where engineers accepted 73% of its tests, judging 36% to privacy relevant. We conclude that ACH hardens code against specific concerns and that, even when its tests do not directly tackle the specific concern, engineers find them useful for their other benefits.

Large language models hold promise as scientific assistants, yet existing agents either rely solely on algorithm evolution or on deep research in isolation, both of which face critical limitations. Pure algorithm evolution, as in AlphaEvolve, depends only on the internal knowledge of LLMs and quickly plateaus in complex domains, while pure deep research proposes ideas without validation, resulting in unrealistic or unimplementable solutions. We present DeepEvolve, an agent that integrates deep research with algorithm evolution, uniting external knowledge retrieval, cross-file code editing, and systematic debugging under a feedback-driven iterative loop. Each iteration not only proposes new hypotheses but also refines, implements, and tests them, avoiding both shallow improvements and unproductive over-refinements. Across nine benchmarks in chemistry, mathematics, biology, materials, and patents, DeepEvolve consistently improves the initial algorithm, producing executable new algorithms with sustained gains. By bridging the gap between unguided evolution and research without grounding, DeepEvolve provides a reliable framework for advancing scientific algorithm discovery. Our code is available at https://github.com/liugangcode/deepevolve.

This paper claims that machine learning (ML) largely overlooks an important facet of general intelligence: robustness to a qualitatively unknown future in an open world. Such robustness relates to Knightian uncertainty (KU) in economics, i.e. uncertainty that cannot be quantified, which is excluded from consideration in ML's key formalisms. This paper aims to identify this blind spot, argue its importance, and catalyze research into addressing it, which we believe is necessary to create truly robust open-world AI. To help illuminate the blind spot, we contrast one area of ML, reinforcement learning (RL), with the process of biological evolution. Despite staggering ongoing progress, RL still struggles in open-world situations, often failing under unforeseen situations. For example, the idea of zero-shot transferring a self-driving car policy trained only in the US to the UK currently seems exceedingly ambitious. In dramatic contrast, biological evolution routinely produces agents that thrive within an open world, sometimes even to situations that are remarkably out-of-distribution (e.g. invasive species; or humans, who do undertake such zero-shot international driving). Interestingly, evolution achieves such robustness without explicit theory, formalisms, or mathematical gradients. We explore the assumptions underlying RL's typical formalisms, showing how they limit RL's engagement with the unknown unknowns characteristic of an ever-changing complex world. Further, we identify mechanisms through which evolutionary processes foster robustness to novel and unpredictable challenges, and discuss potential pathways to algorithmically embody them. The conclusion is that the intriguing remaining fragility of ML may result from blind spots in its formalisms, and that significant gains may result from direct confrontation with the challenge of KU.

Recent work in open-domain question answering (ODQA) has shown that adversarial poisoning of the input contexts can cause large drops in accuracy for production systems. However, little to no work has proposed methods to defend against these attacks. To do so, we introduce a new method that uses query augmentation to search for a diverse set of retrieved passages that could answer the original question. We integrate these new passages into the model through the design of a novel confidence method, comparing the predicted answer to its appearance in the retrieved contexts (what we call Confidence from Answer Redundancy, e.g. CAR). Together these methods allow for a simple but effective way to defend against poisoning attacks and provide gains of 5-20% exact match across varying levels of data poisoning.

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

Many have observed that the development and deployment of generative machine learning (ML) and artificial intelligence (AI) models follow a distinctive pattern in which pre-trained models are adapted and fine-tuned for specific downstream tasks. However, there is limited empirical work that examines the structure of these interactions. This paper analyzes 1.86 million models on Hugging Face, a leading peer production platform for model development. Our study of model family trees -- networks that connect fine-tuned models to their base or parent -- reveals sprawling fine-tuning lineages that vary widely in size and structure. Using an evolutionary biology lens to study ML models, we use model metadata and model cards to measure the genetic similarity and mutation of traits over model families. We find that models tend to exhibit a family resemblance, meaning their genetic markers and traits exhibit more overlap when they belong to the same model family. However, these similarities depart in certain ways from standard models of asexual reproduction, because mutations are fast and directed, such that two `sibling' models tend to exhibit more similarity than parent/child pairs. Further analysis of the directional drifts of these mutations reveals qualitative insights about the open machine learning ecosystem: Licenses counter-intuitively drift from restrictive, commercial licenses towards permissive or copyleft licenses, often in violation of upstream license's terms; models evolve from multi-lingual compatibility towards english-only compatibility; and model cards reduce in length and standardize by turning, more often, to templates and automatically generated text. Overall, this work takes a step toward an empirically grounded understanding of model fine-tuning and suggests that ecological models and methods can yield novel scientific insights.

Large Language Models (LLMs) encapsulate vast amounts of knowledge but still remain vulnerable to external misinformation. Existing research mainly studied this susceptibility behavior in a single-turn setting. However, belief can change during a multi-turn conversation, especially a persuasive one. Therefore, in this study, we delve into LLMs' susceptibility to persuasive conversations, particularly on factual questions that they can answer correctly. We first curate the Farm (i.e., Fact to Misinform) dataset, which contains factual questions paired with systematically generated persuasive misinformation. Then, we develop a testing framework to track LLMs' belief changes in a persuasive dialogue. Through extensive experiments, we find that LLMs' correct beliefs on factual knowledge can be easily manipulated by various persuasive strategies.

While large language models (LLMs) have demonstrated remarkable general performance, enabling smaller models to achieve capabilities comparable to their larger counterparts remains a critical challenge. For humans, iterative refinement of problem analysis and responses is a common strategy to enhance answer quality. However, we observe that existing LLMs exhibit limited ability to refine their outputs for quality improvement. In this paper, we first investigate mechanisms to unlock and progressively enhance self-refinement ability in smaller models within an iterative preference optimization framework, aiming to bridge the performance gap with larger models. To this end, we propose EVOLVE, a novel post-training and inference framework that iteratively integrates preference training with self-refinement-driven data collection. During training, EVOLVE strengthens the model's direct question-answering ability while simultaneously unlocking its self-refinement potential. At inference, the framework leverages this capability to generate progressively refined responses, which are filtered to construct datasets for subsequent rounds of preference training. Experiments demonstrate EVOLVE's exceptional performance: when applied to Llama-3.1-8B base model and under the self-refinement setting, it surpasses state-of-the-art models including Llama-3.1-405B-Instruct and GPT-4o, achieving a 62.3% length-controlled win rate and 63.3% raw win rate on AlpacaEval 2, along with a 50.3% win rate on Arena-Hard. Furthermore, EVOLVE consistently enhances performance on mathematical reasoning tasks like GSM8K and MATH.

Language models (LMs) should provide reliable confidence estimates to help users detect mistakes in their outputs and defer to human experts when necessary. Asking a language model to assess its confidence ("Score your confidence from 0-1.") is a natural way of evaluating its uncertainty. However, models struggle to provide absolute assessments of confidence (i.e. judging confidence in answering a question independent of other questions) and the coarse-grained scores they produce are not useful for evaluating the correctness of their answers. We propose relative confidence estimation, where we match up questions against each other and ask the model to make relative judgments of confidence ("Which question are you more confident in answering correctly?"). Treating each question as a "player" in a series of matchups against other questions and the model's preferences as match outcomes, we can use rank aggregation methods like Elo rating and Bradley-Terry to translate the model's confidence preferences into confidence scores. We evaluate relative confidence estimation against absolute confidence estimation and self-consistency confidence methods on five state-of-the-art LMs -- GPT-4, GPT-4o, Gemini 1.5 Pro, Claude 3.5 Sonnet, and Llama 3.1 405B -- across 14 challenging STEM, social science, and commonsense reasoning question answering tasks. Our results demonstrate that relative confidence estimation consistently provides more reliable confidence scores than absolute confidence estimation, with average gains of 3.5% in selective classification AUC over direct absolute confidence estimation methods and 1.7% over self-consistency approaches across all models and datasets.

We consider the problem of ranking n experts based on their performances on d tasks. We make a monotonicity assumption stating that for each pair of experts, one outperforms the other on all tasks. We consider the sequential setting where in each round, the learner has access to noisy evaluations of actively chosen pair of expert-task, given the information available up to the actual round. Given a confidence parameter delta in (0, 1), we provide strategies allowing to recover the correct ranking of experts and develop a bound on the total number of queries made by our algorithm that hold with probability at least 1 -- delta. We show that our strategy is adaptive to the complexity of the problem (our bounds are instance dependent), and develop matching lower bounds up to a poly-logarithmic factor. Finally, we adapt our strategy to the relaxed problem of best expert identification and provide numerical simulation consistent with our theoretical results.

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.

When language models (LMs) are trained via reinforcement learning (RL) to generate natural language "reasoning chains", their performance improves on a variety of difficult question answering tasks. Today, almost all successful applications of RL for reasoning use binary reward functions that evaluate the correctness of LM outputs. Because such reward functions do not penalize guessing or low-confidence outputs, they often have the unintended side-effect of degrading calibration and increasing the rate at which LMs generate incorrect responses (or "hallucinate") in other problem domains. This paper describes RLCR (Reinforcement Learning with Calibration Rewards), an approach to training reasoning models that jointly improves accuracy and calibrated confidence estimation. During RLCR, LMs generate both predictions and numerical confidence estimates after reasoning. They are trained to optimize a reward function that augments a binary correctness score with a Brier score -- a scoring rule for confidence estimates that incentivizes calibrated prediction. We first prove that this reward function (or any analogous reward function that uses a bounded, proper scoring rule) yields models whose predictions are both accurate and well-calibrated. We next show that across diverse datasets, RLCR substantially improves calibration with no loss in accuracy, on both in-domain and out-of-domain evaluations -- outperforming both ordinary RL training and classifiers trained to assign post-hoc confidence scores. While ordinary RL hurts calibration, RLCR improves it. Finally, we demonstrate that verbalized confidence can be leveraged at test time to improve accuracy and calibration via confidence-weighted scaling methods. Our results show that explicitly optimizing for calibration can produce more generally reliable reasoning models.

The ability to engineer novel proteins with higher fitness for a desired property would be revolutionary for biotechnology and medicine. Modeling the combinatorially large space of sequences is infeasible; prior methods often constrain optimization to a small mutational radius, but this drastically limits the design space. Instead of heuristics, we propose smoothing the fitness landscape to facilitate protein optimization. First, we formulate protein fitness as a graph signal then use Tikunov regularization to smooth the fitness landscape. We find optimizing in this smoothed landscape leads to improved performance across multiple methods in the GFP and AAV benchmarks. Second, we achieve state-of-the-art results utilizing discrete energy-based models and MCMC in the smoothed landscape. Our method, called Gibbs sampling with Graph-based Smoothing (GGS), demonstrates a unique ability to achieve 2.5 fold fitness improvement (with in-silico evaluation) over its training set. GGS demonstrates potential to optimize proteins in the limited data regime. Code: https://github.com/kirjner/GGS

Recent advances in masked diffusion models (MDMs) have established them as powerful non-autoregressive alternatives for sequence generation. Nevertheless, our preliminary experiments reveal that the generation quality of MDMs is still highly sensitive to the choice of decoding strategy. In particular, widely adopted uncertainty-based samplers suffer from two key limitations: a lack of global trajectory control and a pronounced bias toward trivial tokens in the early stages of decoding. These shortcomings restrict the full potential of MDMs. In this work, we introduce Position-Aware Confidence-Calibrated Sampling (PC-Sampler), a novel decoding strategy that unifies global trajectory planning with content-aware informativeness maximization. PC-Sampler incorporates a position-aware weighting mechanism to regulate the decoding path and a calibrated confidence score to suppress the premature selection of trivial tokens. Extensive experiments on three advanced MDMs across seven challenging benchmarks-including logical reasoning and planning tasks-demonstrate that PC-Sampler consistently outperforms existing MDM decoding strategies by more than 10% on average, significantly narrowing the performance gap with state-of-the-art autoregressive models. All codes are available at https://github.com/NEUIR/PC-Sampler.

A trustworthy real-world prediction system should produce well-calibrated confidence scores; that is, its confidence in an answer should be indicative of the likelihood that the answer is correct, enabling deferral to an expert in cases of low-confidence predictions. Recent studies have shown that unsupervised pre-training produces large language models (LMs) whose conditional probabilities are remarkably well-calibrated. However, the most widely-used LMs are fine-tuned with reinforcement learning from human feedback (RLHF-LMs), and some studies have suggested that RLHF-LMs produce conditional probabilities that are very poorly calibrated. In light of this perceived weakness, we conduct a broad evaluation of methods for extracting confidence scores from RLHF-LMs. For RLHF-LMs such as ChatGPT, GPT-4, and Claude, we find that verbalized confidences emitted as output tokens are typically better-calibrated than the model's conditional probabilities on the TriviaQA, SciQ, and TruthfulQA benchmarks, often reducing the expected calibration error by a relative 50%.

Generative Foundation Models (GenFMs) have emerged as transformative tools. However, their widespread adoption raises critical concerns regarding trustworthiness across dimensions. This paper presents a comprehensive framework to address these challenges through three key contributions. First, we systematically review global AI governance laws and policies from governments and regulatory bodies, as well as industry practices and standards. Based on this analysis, we propose a set of guiding principles for GenFMs, developed through extensive multidisciplinary collaboration that integrates technical, ethical, legal, and societal perspectives. Second, we introduce TrustGen, the first dynamic benchmarking platform designed to evaluate trustworthiness across multiple dimensions and model types, including text-to-image, large language, and vision-language models. TrustGen leverages modular components--metadata curation, test case generation, and contextual variation--to enable adaptive and iterative assessments, overcoming the limitations of static evaluation methods. Using TrustGen, we reveal significant progress in trustworthiness while identifying persistent challenges. Finally, we provide an in-depth discussion of the challenges and future directions for trustworthy GenFMs, which reveals the complex, evolving nature of trustworthiness, highlighting the nuanced trade-offs between utility and trustworthiness, and consideration for various downstream applications, identifying persistent challenges and providing a strategic roadmap for future research. This work establishes a holistic framework for advancing trustworthiness in GenAI, paving the way for safer and more responsible integration of GenFMs into critical applications. To facilitate advancement in the community, we release the toolkit for dynamic evaluation.

A central problem in biology is to understand how organisms evolve and adapt to their environment by acquiring variations in the observable characteristics or traits of species across the tree of life. With the growing availability of large-scale image repositories in biology and recent advances in generative modeling, there is an opportunity to accelerate the discovery of evolutionary traits automatically from images. Toward this goal, we introduce Phylo-Diffusion, a novel framework for conditioning diffusion models with phylogenetic knowledge represented in the form of HIERarchical Embeddings (HIER-Embeds). We also propose two new experiments for perturbing the embedding space of Phylo-Diffusion: trait masking and trait swapping, inspired by counterpart experiments of gene knockout and gene editing/swapping. Our work represents a novel methodological advance in generative modeling to structure the embedding space of diffusion models using tree-based knowledge. Our work also opens a new chapter of research in evolutionary biology by using generative models to visualize evolutionary changes directly from images. We empirically demonstrate the usefulness of Phylo-Diffusion in capturing meaningful trait variations for fishes and birds, revealing novel insights about the biological mechanisms of their evolution.

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter beta is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying beta. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.

In recent years, multimodal large language models (MLLMs) have made significant progress but continue to face inherent challenges in multimodal reasoning, which requires multi-level (e.g., perception, reasoning) and multi-granular (e.g., multi-step reasoning chain) advanced inferencing. Prior work on estimating model confidence tends to focus on the overall response for training and calibration, but fails to assess confidence in each reasoning step, leading to undesirable hallucination snowballing. In this work, we present MMBoundary, a novel framework that advances the knowledge boundary awareness of MLLMs through reasoning step confidence calibration. To achieve this, we propose to incorporate complementary textual and cross-modal self-rewarding signals to estimate confidence at each step of the MLLM reasoning process. In addition to supervised fine-tuning MLLM on this set of self-rewarded confidence estimation signal for initial confidence expression warm-up, we introduce a reinforcement learning stage with multiple reward functions for further aligning model knowledge and calibrating confidence at each reasoning step, enhancing reasoning chain self-correction. Empirical results show that MMBoundary significantly outperforms existing methods across diverse domain datasets and metrics, achieving an average of 7.5% reduction in multimodal confidence calibration errors and up to 8.3% improvement in task performance.

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain accuracy using only labeled source data and unlabeled target data. We propose Average Thresholded Confidence (ATC), a practical method that learns a threshold on the model's confidence, predicting accuracy as the fraction of unlabeled examples for which model confidence exceeds that threshold. ATC outperforms previous methods across several model architectures, types of distribution shifts (e.g., due to synthetic corruptions, dataset reproduction, or novel subpopulations), and datasets (Wilds, ImageNet, Breeds, CIFAR, and MNIST). In our experiments, ATC estimates target performance 2-4times more accurately than prior methods. We also explore the theoretical foundations of the problem, proving that, in general, identifying the accuracy is just as hard as identifying the optimal predictor and thus, the efficacy of any method rests upon (perhaps unstated) assumptions on the nature of the shift. Finally, analyzing our method on some toy distributions, we provide insights concerning when it works. Code is available at https://github.com/saurabhgarg1996/ATC_code/.

Recent advances in reinforcement learning (RL) with verifiable outcome rewards have significantly improved the reasoning capabilities of large language models (LLMs), especially when combined with multi-turn tool interactions. However, existing methods lack both meaningful verification signals from realistic environments and explicit optimization for verification, leading to unreliable self-verification. To address these limitations, we propose ReVeal, a multi-turn reinforcement learning framework that interleaves code generation with explicit self-verification and tool-based evaluation. ReVeal enables LLMs to autonomously generate test cases, invoke external tools for precise feedback, and improves performance via a customized RL algorithm with dense, per-turn rewards. As a result, ReVeal fosters the co-evolution of a model's generation and verification capabilities through RL training, expanding the reasoning boundaries of the base model, demonstrated by significant gains in Pass@k on LiveCodeBench. It also enables test-time scaling into deeper inference regimes, with code consistently evolving as the number of turns increases during inference, ultimately surpassing DeepSeek-R1-Zero-Qwen-32B. These findings highlight the promise of ReVeal as a scalable and effective paradigm for building more robust and autonomous AI agents.

Mutation testing is an effective approach to evaluate and strengthen software test suites, but its adoption is currently limited by the mutants' execution computational cost. Several strategies have been proposed to reduce this cost (a.k.a. mutation cost reduction strategies), however none of them has proven to be effective for all scenarios since they often need an ad-hoc manual selection and configuration depending on the software under test (SUT). In this paper, we propose a novel multi-objective evolutionary hyper-heuristic approach, dubbed Sentinel, to automate the generation of optimal cost reduction strategies for every new SUT. We evaluate Sentinel by carrying out a thorough empirical study involving 40 releases of 10 open-source real-world software systems and both baseline and state-of-the-art strategies as a benchmark. We execute a total of 4,800 experiments, and evaluate their results with both quality indicators and statistical significance tests, following the most recent best practice in the literature. The results show that strategies generated by Sentinel outperform the baseline strategies in 95% of the cases always with large effect sizes. They also obtain statistically significantly better results than state-of-the-art strategies in 88% of the cases, with large effect sizes for 95% of them. Also, our study reveals that the mutation strategies generated by Sentinel for a given software version can be used without any loss in quality for subsequently developed versions in 95% of the cases. These results show that Sentinel is able to automatically generate mutation strategies that reduce mutation testing cost without affecting its testing effectiveness (i.e. mutation score), thus taking off from the tester's shoulders the burden of manually selecting and configuring strategies for each SUT.

Antibodies have become an important class of therapeutic agents to treat human diseases. To accelerate therapeutic antibody discovery, computational methods, especially machine learning, have attracted considerable interest for predicting specific interactions between antibody candidates and target antigens such as viruses and bacteria. However, the publicly available datasets in existing works have notable limitations, such as small sizes and the lack of non-binding samples and exact amino acid sequences. To overcome these limitations, we have developed AVIDa-hIL6, a large-scale dataset for predicting antigen-antibody interactions in the variable domain of heavy chain of heavy chain antibodies (VHHs), produced from an alpaca immunized with the human interleukin-6 (IL-6) protein, as antigens. By leveraging the simple structure of VHHs, which facilitates identification of full-length amino acid sequences by DNA sequencing technology, AVIDa-hIL6 contains 573,891 antigen-VHH pairs with amino acid sequences. All the antigen-VHH pairs have reliable labels for binding or non-binding, as generated by a novel labeling method. Furthermore, via introduction of artificial mutations, AVIDa-hIL6 contains 30 different mutants in addition to wild-type IL-6 protein. This characteristic provides opportunities to develop machine learning models for predicting changes in antibody binding by antigen mutations. We report experimental benchmark results on AVIDa-hIL6 by using neural network-based baseline models. The results indicate that the existing models have potential, but further research is needed to generalize them to predict effective antibodies against unknown mutants. The dataset is available at https://avida-hil6.cognanous.com.

We study the problem of extrapolative controlled generation, i.e., generating sequences with attribute values beyond the range seen in training. This task is of significant importance in automated design, especially drug discovery, where the goal is to design novel proteins that are better (e.g., more stable) than existing sequences. Thus, by definition, the target sequences and their attribute values are out of the training distribution, posing challenges to existing methods that aim to directly generate the target sequence. Instead, in this work, we propose Iterative Controlled Extrapolation (ICE) which iteratively makes local edits to a sequence to enable extrapolation. We train the model on synthetically generated sequence pairs that demonstrate small improvement in the attribute value. Results on one natural language task (sentiment analysis) and two protein engineering tasks (ACE2 stability and AAV fitness) show that ICE considerably outperforms state-of-the-art approaches despite its simplicity. Our code and models are available at: https://github.com/vishakhpk/iter-extrapolation.

While the field of Quality-Diversity (QD) has grown into a distinct branch of stochastic optimization, a few problems, in particular locomotion and navigation tasks, have become de facto standards. Are such benchmarks sufficient? Are they representative of the key challenges faced by QD algorithms? Do they provide the ability to focus on one particular challenge by properly disentangling it from others? Do they have much predictive power in terms of scalability and generalization? Existing benchmarks are not standardized, and there is currently no MNIST equivalent for QD. Inspired by recent works on Reinforcement Learning benchmarks, we argue that the identification of challenges faced by QD methods and the development of targeted, challenging, scalable but affordable benchmarks is an important step. As an initial effort, we identify three problems that are challenging in sparse reward settings, and propose associated benchmarks: (1) Behavior metric bias, which can result from the use of metrics that do not match the structure of the behavior space. (2) Behavioral Plateaus, with varying characteristics, such that escaping them would require adaptive QD algorithms and (3) Evolvability Traps, where small variations in genotype result in large behavioral changes. The environments that we propose satisfy the properties listed above.

Language models (LMs) may lead their users to make suboptimal downstream decisions when they confidently hallucinate. This issue can be mitigated by having the LM verbally convey the probability that its claims are correct, but existing models cannot produce text with calibrated confidence statements. Through the lens of decision-making, we formalize linguistic calibration for long-form generations: an LM is linguistically calibrated if its generations enable its users to make calibrated probabilistic predictions. This definition enables a training framework where a supervised finetuning step bootstraps an LM to emit long-form generations with confidence statements such as "I estimate a 30% chance of..." or "I am certain that...", followed by a reinforcement learning step which rewards generations that enable a user to provide calibrated answers to related questions. We linguistically calibrate Llama 2 7B and find in automated and human evaluations of long-form generations that it is significantly more calibrated than strong finetuned factuality baselines with comparable accuracy. These findings generalize under distribution shift on question-answering and under a significant task shift to person biography generation. Our results demonstrate that long-form generations may be calibrated end-to-end by constructing an objective in the space of the predictions that users make in downstream decision-making.

Machine learning models are widely used, but can also often be wrong. Users would benefit from a reliable indication of whether a given output from a given model should be trusted, so a rational decision can be made whether to use the output or not. For example, outputs can be associated with a confidence measure; if this confidence measure is strongly associated with likelihood of correctness, then the model is said to be well-calibrated. A well-calibrated confidence measure can serve as a basis for rational, graduated decision-making on how much review and care is needed when using generated code. Calibration has so far been studied in mostly non-generative (e.g. classification) settings, especially in software engineering. However, generated code can quite often be wrong: Given generated code, developers must decide whether to use directly, use after varying intensity of careful review, or discard model-generated code. Thus, calibration is vital in generative settings. We make several contributions. We develop a framework for evaluating the calibration of code-generating models. We consider several tasks, correctness criteria, datasets, and approaches, and find that, by and large, generative code models we test are not well-calibrated out of the box. We then show how calibration can be improved using standard methods, such as Platt scaling. Since Platt scaling relies on the prior availability of correctness data, we evaluate the applicability and generalizability of Platt scaling in software engineering, discuss settings where it has good potential for practical use, and settings where it does not. Our contributions will lead to better-calibrated decision-making in the current use of code generated by language models, and offers a framework for future research to further improve calibration methods for generative models in software engineering.

Wild Test-Time Adaptation (WTTA) is proposed to adapt a source model to unseen domains under extreme data scarcity and multiple shifts. Previous approaches mainly focused on sample selection strategies, while overlooking the fundamental problem on underlying optimization. Initially, we critically analyze the widely-adopted entropy minimization framework in WTTA and uncover its significant limitations in noisy optimization dynamics that substantially hinder adaptation efficiency. Through our analysis, we identify region confidence as a superior alternative to traditional entropy, however, its direct optimization remains computationally prohibitive for real-time applications. In this paper, we introduce a novel region-integrated method ReCAP that bypasses the lengthy process. Specifically, we propose a probabilistic region modeling scheme that flexibly captures semantic changes in embedding space. Subsequently, we develop a finite-to-infinite asymptotic approximation that transforms the intractable region confidence into a tractable and upper-bounded proxy. These innovations significantly unlock the overlooked potential dynamics in local region in a concise solution. Our extensive experiments demonstrate the consistent superiority of ReCAP over existing methods across various datasets and wild scenarios.

Like students facing hard exam questions, large language models sometimes guess when uncertain, producing plausible yet incorrect statements instead of admitting uncertainty. Such "hallucinations" persist even in state-of-the-art systems and undermine trust. We argue that language models hallucinate because the training and evaluation procedures reward guessing over acknowledging uncertainty, and we analyze the statistical causes of hallucinations in the modern training pipeline. Hallucinations need not be mysterious -- they originate simply as errors in binary classification. If incorrect statements cannot be distinguished from facts, then hallucinations in pretrained language models will arise through natural statistical pressures. We then argue that hallucinations persist due to the way most evaluations are graded -- language models are optimized to be good test-takers, and guessing when uncertain improves test performance. This "epidemic" of penalizing uncertain responses can only be addressed through a socio-technical mitigation: modifying the scoring of existing benchmarks that are misaligned but dominate leaderboards, rather than introducing additional hallucination evaluations. This change may steer the field toward more trustworthy AI systems.

Major cloud providers have employed advanced AI-based solutions like large language models to aid humans in identifying the root causes of cloud incidents. Despite the growing prevalence of AI-driven assistants in the root cause analysis process, their effectiveness in assisting on-call engineers is constrained by low accuracy due to the intrinsic difficulty of the task, a propensity for LLM-based approaches to hallucinate, and difficulties in distinguishing these well-disguised hallucinations. To address this challenge, we propose to perform confidence estimation for the predictions to help on-call engineers make decisions on whether to adopt the model prediction. Considering the black-box nature of many LLM-based root cause predictors, fine-tuning or temperature-scaling-based approaches are inapplicable. We therefore design an innovative confidence estimation framework based on prompting retrieval-augmented large language models (LLMs) that demand a minimal amount of information from the root cause predictor. This approach consists of two scoring phases: the LLM-based confidence estimator first evaluates its confidence in making judgments in the face of the current incident that reflects its ``grounded-ness" level in reference data, then rates the root cause prediction based on historical references. An optimization step combines these two scores for a final confidence assignment. We show that our method is able to produce calibrated confidence estimates for predicted root causes, validate the usefulness of retrieved historical data and the prompting strategy as well as the generalizability across different root cause prediction models. Our study takes an important move towards reliably and effectively embedding LLMs into cloud incident management systems.

Scientific knowledge creation is fundamentally transforming as humans and AI systems evolve beyond tool-user relationships into co-evolutionary epistemic partnerships. When AlphaFold revolutionized protein structure prediction, researchers described engaging with an epistemic partner that reshaped how they conceptualized fundamental relationships. This article introduces Cognitio Emergens (CE), a framework addressing critical limitations in existing models that focus on static roles or narrow metrics while failing to capture how scientific understanding emerges through recursive human-AI interaction over time. CE integrates three components addressing these limitations: Agency Configurations describing how authority distributes between humans and AI (Directed, Contributory, Partnership), with partnerships dynamically oscillating between configurations rather than following linear progression; Epistemic Dimensions capturing six specific capabilities emerging through collaboration across Discovery, Integration, and Projection axes, creating distinctive "capability signatures" that guide development; and Partnership Dynamics identifying forces shaping how these relationships evolve, particularly the risk of epistemic alienation where researchers lose interpretive control over knowledge they formally endorse. Drawing from autopoiesis theory, social systems theory, and organizational modularity, CE reveals how knowledge co-creation emerges through continuous negotiation of roles, values, and organizational structures. By reconceptualizing human-AI scientific collaboration as fundamentally co-evolutionary, CE offers a balanced perspective that neither uncritically celebrates nor unnecessarily fears AI's evolving role, instead providing conceptual tools for cultivating partnerships that maintain meaningful human participation while enabling transformative scientific breakthroughs.

Recent advances in Conditional Diffusion Models have led to substantial capabilities in various domains. However, understanding the impact of variations in the initial seed vector remains an underexplored area of concern. Particularly, latent-based diffusion models display inconsistencies in image generation under standard conditions when initialized with suboptimal initial seed vectors. To understand the impact of the initial seed vector on generated samples, we propose a reliability evaluation framework that evaluates the generated samples of a diffusion model when the initial seed vector is subjected to various synthetic shifts. Our results indicate that slight manipulations to the initial seed vector of the state-of-the-art Stable Diffusion (Rombach et al., 2022) can lead to significant disturbances in the generated samples, consequently creating images without the effect of conditioning variables. In contrast, GLIDE (Nichol et al., 2022) stands out in generating reliable samples even when the initial seed vector is transformed. Thus, our study sheds light on the importance of the selection and the impact of the initial seed vector in the latent-based diffusion model.

Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models through simulating a set of weighted particles. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and in conditional image generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models. On benchmark test cases, TDS allows flexible conditioning criteria and often outperforms the state of the art.

Uncertainty estimation is a significant issue for current large language models (LLMs) that are generally poorly calibrated and over-confident, especially with reinforcement learning from human feedback (RLHF). Unlike humans, whose decisions and confidences not only stem from intrinsic beliefs but can also be adjusted through daily observations, existing calibration methods for LLMs focus on estimating or eliciting individual confidence without taking full advantage of the "Collective Wisdom": the interaction among multiple LLMs that can collectively improve both accuracy and calibration. In this work, we propose Collaborative Calibration, a post-hoc training-free calibration strategy that leverages the collaborative and expressive capabilities of multiple tool-augmented LLM agents in a simulated group deliberation process. We demonstrate the effectiveness of Collaborative Calibration on generative QA tasks across various domains, showing its potential in harnessing the rationalization of collectively calibrated confidence assessments and improving the reliability of model predictions.

We study inference-time scaling for diffusion models, where the goal is to adapt a pre-trained model to new target distributions without retraining. Existing guidance-based methods are simple but introduce bias, while particle-based corrections suffer from weight degeneracy and high computational cost. We introduce DriftLite, a lightweight, training-free particle-based approach that steers the inference dynamics on the fly with provably optimal stability control. DriftLite exploits a previously unexplored degree of freedom in the Fokker-Planck equation between the drift and particle potential, and yields two practical instantiations: Variance- and Energy-Controlling Guidance (VCG/ECG) for approximating the optimal drift with minimal overhead. Across Gaussian mixture models, particle systems, and large-scale protein-ligand co-folding problems, DriftLite consistently reduces variance and improves sample quality over pure guidance and sequential Monte Carlo baselines. These results highlight a principled, efficient route toward scalable inference-time adaptation of diffusion models.

As Large Language Model (LLM) agents increasingly gain self-evolutionary capabilities to adapt and refine their strategies through real-world interaction, their long-term reliability becomes a critical concern. We identify the Alignment Tipping Process (ATP), a critical post-deployment risk unique to self-evolving LLM agents. Unlike training-time failures, ATP arises when continual interaction drives agents to abandon alignment constraints established during training in favor of reinforced, self-interested strategies. We formalize and analyze ATP through two complementary paradigms: Self-Interested Exploration, where repeated high-reward deviations induce individual behavioral drift, and Imitative Strategy Diffusion, where deviant behaviors spread across multi-agent systems. Building on these paradigms, we construct controllable testbeds and benchmark Qwen3-8B and Llama-3.1-8B-Instruct. Our experiments show that alignment benefits erode rapidly under self-evolution, with initially aligned models converging toward unaligned states. In multi-agent settings, successful violations diffuse quickly, leading to collective misalignment. Moreover, current reinforcement learning-based alignment methods provide only fragile defenses against alignment tipping. Together, these findings demonstrate that alignment of LLM agents is not a static property but a fragile and dynamic one, vulnerable to feedback-driven decay during deployment. Our data and code are available at https://github.com/aiming-lab/ATP.

The training and deployment of large language models (LLMs) create a feedback loop with human users: models learn human beliefs from data, reinforce these beliefs with generated content, reabsorb the reinforced beliefs, and feed them back to users again and again. This dynamic resembles an echo chamber. We hypothesize that this feedback loop entrenches the existing values and beliefs of users, leading to a loss of diversity and potentially the lock-in of false beliefs. We formalize this hypothesis and test it empirically with agent-based LLM simulations and real-world GPT usage data. Analysis reveals sudden but sustained drops in diversity after the release of new GPT iterations, consistent with the hypothesized human-AI feedback loop. Code and data available at https://thelockinhypothesis.com

Phylogenetic comparative methods may fail to produce meaningful results when either the underlying model is inappropriate or the data contain insufficient information to inform the inference. The ability to measure the statistical power of these methods has become crucial to ensure that data quantity keeps pace with growing model complexity. Through simulations, we show that commonly applied model choice methods based on information criteria can have remarkably high error rates; this can be a problem because methods to estimate the uncertainty or power are not widely known or applied. Furthermore, the power of comparative methods can depend significantly on the structure of the data. We describe a Monte Carlo based method which addresses both of these challenges, and show how this approach both quantifies and substantially reduces errors relative to information criteria. The method also produces meaningful confidence intervals for model parameters. We illustrate how the power to distinguish different models, such as varying levels of selection, varies both with number of taxa and structure of the phylogeny. We provide an open-source implementation in the pmc ("Phylogenetic Monte Carlo") package for the R programming language. We hope such power analysis becomes a routine part of model comparison in comparative methods.

We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our Discrete Walk-Jump Sampling formalism combines the contrastive divergence training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the distributional conformity score to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100% of generated samples are successfully expressed and purified and 70% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.

Large language models (LLMs) have demonstrated impressive capabilities across various tasks, but their performance is highly sensitive to the prompts utilized. This variability poses challenges for accurate assessment and user satisfaction. Current research frequently overlooks instance-level prompt variations and their implications on subjective evaluations. To address these shortcomings, we introduce ProSA, a framework designed to evaluate and comprehend prompt sensitivity in LLMs. ProSA incorporates a novel sensitivity metric, PromptSensiScore, and leverages decoding confidence to elucidate underlying mechanisms. Our extensive study, spanning multiple tasks, uncovers that prompt sensitivity fluctuates across datasets and models, with larger models exhibiting enhanced robustness. We observe that few-shot examples can alleviate this sensitivity issue, and subjective evaluations are also susceptible to prompt sensitivities, particularly in complex, reasoning-oriented tasks. Furthermore, our findings indicate that higher model confidence correlates with increased prompt robustness. We believe this work will serve as a helpful tool in studying prompt sensitivity of LLMs. The project is released at: https://github.com/open-compass/ProSA .

Modern preference alignment techniques, such as Best-of-N (BoN) sampling, rely on reward models trained with pairwise comparison data. While effective at learning relative preferences, this paradigm fails to capture a signal of response acceptability, leaving systems vulnerable to selecting the least bad of many unacceptable options. This is particularly problematic for hard prompts, where the risk of such false acceptances increases with the number of samples. In this paper, we address this critical reliability gap by introducing a new data collection and modeling framework. By augmenting preference data with an outside option, inspired by discrete choice models, we train a reward model that can distinguish not just what is better, but what is good enough. We leverage this capability to create an adaptive inference strategy, best of mini-N in-loop, which partitions the generation budget into sequential loops with a calibrated, early-exit condition. Our experiments show that when tuned as an alignment guardrail, it reduces reliability failures by 70\%, and when tuned as an inference accelerator, it improves average inference speed by over 22\% in IMDB-sentiment setting. We thus provide a principled and flexible framework for practitioners to explicitly manage the trade-off between reliability and computational efficiency.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Inverse protein folding -- the task of predicting a protein sequence from its backbone atom coordinates -- has surfaced as an important problem in the "top down", de novo design of proteins. Contemporary approaches have cast this problem as a conditional generative modelling problem, where a large generative model over protein sequences is conditioned on the backbone. While these generative models very rapidly produce promising sequences, independent draws from generative models may fail to produce sequences that reliably fold to the correct backbone. Furthermore, it is challenging to adapt pure generative approaches to other settings, e.g., when constraints exist. In this paper, we cast the problem of improving generated inverse folds as an optimization problem that we solve using recent advances in "deep" or "latent space" Bayesian optimization. Our approach consistently produces protein sequences with greatly reduced structural error to the target backbone structure as measured by TM score and RMSD while using fewer computational resources. Additionally, we demonstrate other advantages of an optimization-based approach to the problem, such as the ability to handle constraints.

Large Language Models (LLMs) are being increasingly used in software engineering tasks, with an increased focus on bug report resolution over the past year. However, most proposed systems fail to properly handle uncertain or incorrect inputs and outputs. Existing LLM-based tools and coding agents respond to every issue and generate a patch for every case, even when the input is vague or their own output is incorrect. There are no mechanisms in place to abstain when confidence is low. This leads to unreliable behaviour, such as hallucinated code changes or responses based on vague issue reports. We introduce BouncerBench, a benchmark that evaluates whether LLM-based software agents can refuse to act when inputs are ill-defined or refuse to respond when their own outputs are likely to be incorrect. Unlike prior benchmarks that implicitly incentivize models to generate responses even when uncertain, BouncerBench aims to improve precision by targeting two overlooked failure points: (1) vague or underspecified issue descriptions in tickets and (2) logically or functionally incorrect code patches created by the system. It measures whether proposed systems can distinguish actionable issues from vague tickets and valid patches from untrustworthy ones. We also implement a basic input and output bouncer, evaluating how well current LLMs can abstain when needed. Our results show that most models fail to abstain from underspecified inputs or incorrect outputs. Hence, we conclude that there is significant room for improvement before LLMs can be trusted to make correct decisions and recommendations in real-world software engineering workflows. BouncerBench provides a first step toward evaluating and building more cautious, trustworthy code agents. The replication package, dataset, and leaderboard can be found at bouncerbench.com

Today's AI systems have human-designed, fixed architectures and cannot autonomously and continuously improve themselves. The advance of AI could itself be automated. If done safely, that would accelerate AI development and allow us to reap its benefits much sooner. Meta-learning can automate the discovery of novel algorithms, but is limited by first-order improvements and the human design of a suitable search space. The G\"odel machine proposed a theoretical alternative: a self-improving AI that repeatedly modifies itself in a provably beneficial manner. Unfortunately, proving that most changes are net beneficial is impossible in practice. We introduce the Darwin G\"odel Machine (DGM), a self-improving system that iteratively modifies its own code (thereby also improving its ability to modify its own codebase) and empirically validates each change using coding benchmarks. Inspired by Darwinian evolution and open-endedness research, the DGM maintains an archive of generated coding agents. It grows the archive by sampling an agent from it and using a foundation model to create a new, interesting, version of the sampled agent. This open-ended exploration forms a growing tree of diverse, high-quality agents and allows the parallel exploration of many different paths through the search space. Empirically, the DGM automatically improves its coding capabilities (e.g., better code editing tools, long-context window management, peer-review mechanisms), increasing performance on SWE-bench from 20.0% to 50.0%, and on Polyglot from 14.2% to 30.7%. Furthermore, the DGM significantly outperforms baselines without self-improvement or open-ended exploration. All experiments were done with safety precautions (e.g., sandboxing, human oversight). The DGM is a significant step toward self-improving AI, capable of gathering its own stepping stones along paths that unfold into endless innovation.

Direct Preference Optimization (DPO) and its variants are increasingly used for aligning language models with human preferences. Although these methods are designed to teach a model to generate preferred responses more frequently relative to dispreferred responses, prior work has observed that the likelihood of preferred responses often decreases during training. The current work sheds light on the causes and implications of this counter-intuitive phenomenon, which we term likelihood displacement. We demonstrate that likelihood displacement can be catastrophic, shifting probability mass from preferred responses to responses with an opposite meaning. As a simple example, training a model to prefer No over Never can sharply increase the probability of Yes. Moreover, when aligning the model to refuse unsafe prompts, we show that such displacement can unintentionally lead to unalignment, by shifting probability mass from preferred refusal responses to harmful responses (e.g., reducing the refusal rate of Llama-3-8B-Instruct from 74.4% to 33.4%). We theoretically characterize that likelihood displacement is driven by preferences that induce similar embeddings, as measured by a centered hidden embedding similarity (CHES) score. Empirically, the CHES score enables identifying which training samples contribute most to likelihood displacement in a given dataset. Filtering out these samples effectively mitigated unintentional unalignment in our experiments. More broadly, our results highlight the importance of curating data with sufficiently distinct preferences, for which we believe the CHES score may prove valuable.

FOLD-RM is an explainable machine learning classification algorithm that uses training data to create a set of classification rules. In this paper we introduce CON-FOLD which extends FOLD-RM in several ways. CON-FOLD assigns probability-based confidence scores to rules learned for a classification task. This allows users to know how confident they should be in a prediction made by the model. We present a confidence-based pruning algorithm that uses the unique structure of FOLD-RM rules to efficiently prune rules and prevent overfitting. Furthermore, CON-FOLD enables the user to provide pre-existing knowledge in the form of logic program rules that are either (fixed) background knowledge or (modifiable) initial rule candidates. The paper describes our method in detail and reports on practical experiments. We demonstrate the performance of the algorithm on benchmark datasets from the UCI Machine Learning Repository. For that, we introduce a new metric, Inverse Brier Score, to evaluate the accuracy of the produced confidence scores. Finally we apply this extension to a real world example that requires explainability: marking of student responses to a short answer question from the Australian Physics Olympiad.

Language models are increasingly used in Brazil, but most evaluation remains English-centric. This paper presents Alvorada-Bench, a 4,515-question, text-only benchmark drawn from five Brazilian university entrance examinations. Evaluating twenty models under zero-shot, role-playing, and chain-of-thought prompting, producing 270,900 responses with structured self-reports of confidence, perceived difficulty, and Bloom level. The top models exceed 94% accuracy overall, but accuracy declines on Mathematics and on the engineering oriented IME and ITA exams, indicating persistent weaknesses in multi-step reasoning. Confidence is well calibrated and correlates with perceived difficulty, revealing that models can accurately assess their own certainty capabilities. A cost accuracy analysis shows that high accuracy is achievable at under $2 per 1K tokens. On ENEM 2024 the top model (O3) achieved perfect scores in Languages subject questions while even the weakest system (GPT-4.1 Nano) only underperforms humans in Mathematics. Through exams that distill decades of Brazilian educational priorities and assess millions of students yearly, Alvorada-Bench establishes whether language models can navigate the intersection of language, culture, and reasoning that defines academic readiness in Brazil.

Despite improvements in performances on different natural language generation tasks, deep neural models are prone to hallucinating facts that are incorrect or nonexistent. Different hypotheses are proposed and examined separately for different tasks, but no systematic explanations are available across these tasks. In this study, we draw connections between hallucinations and predictive uncertainty in conditional language generation. We investigate their relationship in both image captioning and data-to-text generation and propose a simple extension to beam search to reduce hallucination. Our analysis shows that higher predictive uncertainty corresponds to a higher chance of hallucination. Epistemic uncertainty is more indicative of hallucination than aleatoric or total uncertainties. It helps to achieve better results of trading performance in standard metric for less hallucination with the proposed beam search variant.

One paradigm of language model (LM) fine-tuning relies on creating large training datasets, under the assumption that high quantity and diversity will enable models to generalize to novel tasks after post-training. In practice, gathering large sets of data is inefficient, and training on them is prohibitively expensive; worse, there is no guarantee that the resulting model will handle complex scenarios or generalize better. Moreover, existing techniques rarely assess whether a training sample provides novel information or is redundant with the knowledge already acquired by the model, resulting in unnecessary costs. In this work, we explore a new test-time self-improvement method to create more effective and generalizable agentic LMs on-the-fly. The proposed algorithm can be summarized in three steps: (i) first it identifies the samples that model struggles with (self-awareness), (ii) then generates similar examples from detected uncertain samples (self-data augmentation), and (iii) uses these newly generated samples at test-time fine-tuning (self-improvement). We study two variants of this approach: Test-Time Self-Improvement (TT-SI), where the same model generates additional training examples from its own uncertain cases and then learns from them, and contrast this approach with Test-Time Distillation (TT-D), where a stronger model generates similar examples for uncertain cases, enabling student to adapt using distilled supervision. Empirical evaluations across different agent benchmarks demonstrate that TT-SI improves the performance with +5.48% absolute accuracy gain on average across all benchmarks and surpasses other standard learning methods, yet using 68x less training samples. Our findings highlight the promise of TT-SI, demonstrating the potential of self-improvement algorithms at test-time as a new paradigm for building more capable agents toward self-evolution.

In this paper, the causal bandit problem is investigated, in which the objective is to select an optimal sequence of interventions on nodes in a causal graph. It is assumed that the graph is governed by linear structural equations; it is further assumed that both the causal topology and the distribution of interventions are unknown. By exploiting the causal relationships between the nodes whose signals contribute to the reward, interventions are optimized. First, based on the difference between the two types of graph identification errors (false positives and negatives), a causal graph learning method is proposed, which strongly reduces sample complexity relative to the prior art by learning sub-graphs. Under the assumption of Gaussian exogenous inputs and minimum-mean squared error weight estimation, a new uncertainty bound tailored to the causal bandit problem is derived. This uncertainty bound drives an upper confidence bound based intervention selection to optimize the reward. To cope with non-stationary bandits, a sub-graph change detection mechanism is proposed, with high sample efficiency. Numerical results compare the new methodology to existing schemes and show a substantial performance improvement in both stationary and non-stationary settings. Compared to existing approaches, the proposed scheme takes 67% fewer samples to learn the causal structure and achieves an average reward gain of 85%.

Quality estimation is omnipresent in machine translation, for both evaluation and generation. Unfortunately, quality estimation models are often opaque and computationally expensive, making them impractical to be part of large-scale pipelines. In this work, we tackle two connected challenges: (1) reducing the cost of quality estimation at scale, and (2) developing an inexpensive uncertainty estimation method for quality estimation. To address the latter, we introduce Instant Confidence COMET, an uncertainty-aware quality estimation model that matches the performance of previous approaches at a fraction of their costs. We extend this to Early-Exit COMET, a quality estimation model that can compute quality scores and associated confidences already at early model layers, allowing us to early-exit computations and reduce evaluation costs. We also apply our model to machine translation reranking. We combine Early-Exit COMET with an upper confidence bound bandit algorithm to find the best candidate from a large pool without having to run the full evaluation model on all candidates. In both cases (evaluation and reranking) our methods reduce the required compute by 50% with very little degradation in performance.

We study the tradeoff between computational effort and classification accuracy in a cascade of deep neural networks. During inference, the user sets the acceptable accuracy degradation which then automatically determines confidence thresholds for the intermediate classifiers. As soon as the confidence threshold is met, inference terminates immediately without having to compute the output of the complete network. Confidence levels are derived directly from the softmax outputs of intermediate classifiers, as we do not train special decision functions. We show that using a softmax output as a confidence measure in a cascade of deep neural networks leads to a reduction of 15%-50% in the number of MAC operations while degrading the classification accuracy by roughly 1%. Our method can be easily incorporated into pre-trained non-cascaded architectures, as we exemplify on ResNet. Our main contribution is a method that dynamically adjusts the tradeoff between accuracy and computation without retraining the model.