Daily Papers

Recent advancements in reinforcement learning have made significant impacts across various domains, yet they often struggle in complex multi-agent environments due to issues like algorithm instability, low sampling efficiency, and the challenges of exploration and dimensionality explosion. Hierarchical reinforcement learning (HRL) offers a structured approach to decompose complex tasks into simpler sub-tasks, which is promising for multi-agent settings. This paper advances the field by introducing a hierarchical architecture that autonomously generates effective subgoals without explicit constraints, enhancing both flexibility and stability in training. We propose a dynamic goal generation strategy that adapts based on environmental changes. This method significantly improves the adaptability and sample efficiency of the learning process. Furthermore, we address the critical issue of credit assignment in multi-agent systems by synergizing our hierarchical architecture with a modified QMIX network, thus improving overall strategy coordination and efficiency. Comparative experiments with mainstream reinforcement learning algorithms demonstrate the superior convergence speed and performance of our approach in both single-agent and multi-agent environments, confirming its effectiveness and flexibility in complex scenarios. Our code is open-sourced at: https://github.com/SICC-Group/GMAH.

Representations learned via self-supervised learning (SSL) can be susceptible to dimensional collapse, where the learned representation subspace is of extremely low dimensionality and thus fails to represent the full data distribution and modalities. Dimensional collapse also known as the "underfilling" phenomenon is one of the major causes of degraded performance on downstream tasks. Previous work has investigated the dimensional collapse problem of SSL at a global level. In this paper, we demonstrate that representations can span over high dimensional space globally, but collapse locally. To address this, we propose a method called local dimensionality regularization (LDReg). Our formulation is based on the derivation of the Fisher-Rao metric to compare and optimize local distance distributions at an asymptotically small radius for each data point. By increasing the local intrinsic dimensionality, we demonstrate through a range of experiments that LDReg improves the representation quality of SSL. The results also show that LDReg can regularize dimensionality at both local and global levels.

Dimensionality reduction techniques are fundamental for analyzing and visualizing high-dimensional data. With established methods like t-SNE and PCA presenting a trade-off between representational power and interpretability. This paper introduces a novel approach that bridges this gap by combining the interpretability of linear methods with the expressiveness of non-linear transformations. The proposed algorithm constructs a non-linear mapping between high-dimensional and low-dimensional spaces through a combination of linear transformations, each weighted by Gaussian functions. This architecture enables complex non-linear transformations while preserving the interpretability advantages of linear methods, as each transformation can be analyzed independently. The resulting model provides both powerful dimensionality reduction and transparent insights into the transformed space. Techniques for interpreting the learned transformations are presented, including methods for identifying suppressed dimensions and how space is expanded and contracted. These tools enable practitioners to understand how the algorithm preserves and modifies geometric relationships during dimensionality reduction. To ensure the practical utility of this algorithm, the creation of user-friendly software packages is emphasized, facilitating its adoption in both academia and industry.

Neural multivariate regression underpins a wide range of domains such as control, robotics, and finance, yet the geometry of its learned representations remains poorly characterized. While neural collapse has been shown to benefit generalization in classification, we find that analogous collapse in regression consistently degrades performance. To explain this contrast, we analyze models through the lens of intrinsic dimension. Across control tasks and synthetic datasets, we estimate the intrinsic dimension of last-layer features (ID_H) and compare it with that of the regression targets (ID_Y). Collapsed models exhibit ID_H < ID_Y, leading to over-compression and poor generalization, whereas non-collapsed models typically maintain ID_H > ID_Y. For the non-collapsed models, performance with respect to ID_H depends on the data quantity and noise levels. From these observations, we identify two regimes (over-compressed and under-compressed) that determine when expanding or reducing feature dimensionality improves performance. Our results provide new geometric insights into neural regression and suggest practical strategies for enhancing generalization.

Currently, high-dimensional data is ubiquitous in data science, which necessitates the development of techniques to decompose and interpret such multidimensional (aka tensor) datasets. Finding a low dimensional representation of the data, that is, its inherent structure, is one of the approaches that can serve to understand the dynamics of low dimensional latent features hidden in the data. Nonnegative RESCAL is one such technique, particularly well suited to analyze self-relational data, such as dynamic networks found in international trade flows. Nonnegative RESCAL computes a low dimensional tensor representation by finding the latent space containing multiple modalities. Estimating the dimensionality of this latent space is crucial for extracting meaningful latent features. Here, to determine the dimensionality of the latent space with nonnegative RESCAL, we propose a latent dimension determination method which is based on clustering of the solutions of multiple realizations of nonnegative RESCAL decompositions. We demonstrate the performance of our model selection method on synthetic data and then we apply our method to decompose a network of international trade flows data from International Monetary Fund and validate the resulting features against empirical facts from economic literature.

Many recently trained neural networks employ large numbers of parameters to achieve good performance. One may intuitively use the number of parameters required as a rough gauge of the difficulty of a problem. But how accurate are such notions? How many parameters are really needed? In this paper we attempt to answer this question by training networks not in their native parameter space, but instead in a smaller, randomly oriented subspace. We slowly increase the dimension of this subspace, note at which dimension solutions first appear, and define this to be the intrinsic dimension of the objective landscape. The approach is simple to implement, computationally tractable, and produces several suggestive conclusions. Many problems have smaller intrinsic dimensions than one might suspect, and the intrinsic dimension for a given dataset varies little across a family of models with vastly different sizes. This latter result has the profound implication that once a parameter space is large enough to solve a problem, extra parameters serve directly to increase the dimensionality of the solution manifold. Intrinsic dimension allows some quantitative comparison of problem difficulty across supervised, reinforcement, and other types of learning where we conclude, for example, that solving the inverted pendulum problem is 100 times easier than classifying digits from MNIST, and playing Atari Pong from pixels is about as hard as classifying CIFAR-10. In addition to providing new cartography of the objective landscapes wandered by parameterized models, the method is a simple technique for constructively obtaining an upper bound on the minimum description length of a solution. A byproduct of this construction is a simple approach for compressing networks, in some cases by more than 100 times.

Dimensionality reduction methods are unsupervised approaches which learn low-dimensional spaces where some properties of the initial space, typically the notion of "neighborhood", are preserved. Such methods usually require propagation on large k-NN graphs or complicated optimization solvers. On the other hand, self-supervised learning approaches, typically used to learn representations from scratch, rely on simple and more scalable frameworks for learning. In this paper, we propose TLDR, a dimensionality reduction method for generic input spaces that is porting the recent self-supervised learning framework of Zbontar et al. (2021) to the specific task of dimensionality reduction, over arbitrary representations. We propose to use nearest neighbors to build pairs from a training set and a redundancy reduction loss to learn an encoder that produces representations invariant across such pairs. TLDR is a method that is simple, easy to train, and of broad applicability; it consists of an offline nearest neighbor computation step that can be highly approximated, and a straightforward learning process. Aiming for scalability, we focus on improving linear dimensionality reduction, and show consistent gains on image and document retrieval tasks, e.g. gaining +4% mAP over PCA on ROxford for GeM- AP, improving the performance of DINO on ImageNet or retaining it with a 10x compression.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

Generalized Category Discovery (GCD) is an intriguing open-world problem that has garnered increasing attention. Given a dataset that includes both labelled and unlabelled images, GCD aims to categorize all images in the unlabelled subset, regardless of whether they belong to known or unknown classes. In GCD, the common practice typically involves applying a spherical projection operator at the end of the self-supervised pretrained backbone, operating within Euclidean or spherical space. However, both of these spaces have been shown to be suboptimal for encoding samples that possesses hierarchical structures. In contrast, hyperbolic space exhibits exponential volume growth relative to radius, making it inherently strong at capturing the hierarchical structure of samples from both seen and unseen categories. Therefore, we propose to tackle the category discovery challenge in the hyperbolic space. We introduce HypCD, a simple Hyperbolic framework for learning hierarchy-aware representations and classifiers for generalized Category Discovery. HypCD first transforms the Euclidean embedding space of the backbone network into hyperbolic space, facilitating subsequent representation and classification learning by considering both hyperbolic distance and the angle between samples. This approach is particularly helpful for knowledge transfer from known to unknown categories in GCD. We thoroughly evaluate HypCD on public GCD benchmarks, by applying it to various baseline and state-of-the-art methods, consistently achieving significant improvements.

We explore a class of adversarial attacks targeting the activations of language models. By manipulating a relatively small subset of model activations, a, we demonstrate the ability to control the exact prediction of a significant number (in some cases up to 1000) of subsequent tokens t. We empirically verify a scaling law where the maximum number of target tokens t_max predicted depends linearly on the number of tokens a whose activations the attacker controls as t_max = kappa a. We find that the number of bits of control in the input space needed to control a single bit in the output space (what we call attack resistance chi) is remarkably constant between approx 16 and approx 25 over 2 orders of magnitude of model sizes for different language models. Compared to attacks on tokens, attacks on activations are predictably much stronger, however, we identify a surprising regularity where one bit of input steered either via activations or via tokens is able to exert control over a similar amount of output bits. This gives support for the hypothesis that adversarial attacks are a consequence of dimensionality mismatch between the input and output spaces. A practical implication of the ease of attacking language model activations instead of tokens is for multi-modal and selected retrieval models, where additional data sources are added as activations directly, sidestepping the tokenized input. This opens up a new, broad attack surface. By using language models as a controllable test-bed to study adversarial attacks, we were able to experiment with input-output dimensions that are inaccessible in computer vision, especially where the output dimension dominates.

Standard training metrics like loss fail to explain the emergence of complex capabilities in large language models. We take a spectral approach to investigate the geometry of learned representations across pretraining and post-training, measuring effective rank (RankMe) and eigenspectrum decay (α-ReQ). With OLMo (1B-7B) and Pythia (160M-12B) models, we uncover a consistent non-monotonic sequence of three geometric phases during autoregressive pretraining. The initial "warmup" phase exhibits rapid representational collapse. This is followed by an "entropy-seeking" phase, where the manifold's dimensionality expands substantially, coinciding with peak n-gram memorization. Subsequently, a "compression-seeking" phase imposes anisotropic consolidation, selectively preserving variance along dominant eigendirections while contracting others, a transition marked with significant improvement in downstream task performance. We show these phases can emerge from a fundamental interplay of cross-entropy optimization under skewed token frequencies and representational bottlenecks (d ll |V|). Post-training further transforms geometry: SFT and DPO drive "entropy-seeking" dynamics to integrate specific instructional or preferential data, improving in-distribution performance while degrading out-of-distribution robustness. Conversely, RLVR induces "compression-seeking", enhancing reward alignment but reducing generation diversity.

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

3D creation has always been a unique human strength, driven by our ability to deconstruct and reassemble objects using our eyes, mind and hand. However, current 3D design tools struggle to replicate this natural process, requiring considerable artistic expertise and manual labor. This paper introduces BANG, a novel generative approach that bridges 3D generation and reasoning, allowing for intuitive and flexible part-level decomposition of 3D objects. At the heart of BANG is "Generative Exploded Dynamics", which creates a smooth sequence of exploded states for an input geometry, progressively separating parts while preserving their geometric and semantic coherence. BANG utilizes a pre-trained large-scale latent diffusion model, fine-tuned for exploded dynamics with a lightweight exploded view adapter, allowing precise control over the decomposition process. It also incorporates a temporal attention module to ensure smooth transitions and consistency across time. BANG enhances control with spatial prompts, such as bounding boxes and surface regions, enabling users to specify which parts to decompose and how. This interaction can be extended with multimodal models like GPT-4, enabling 2D-to-3D manipulations for more intuitive and creative workflows. The capabilities of BANG extend to generating detailed part-level geometry, associating parts with functional descriptions, and facilitating component-aware 3D creation and manufacturing workflows. Additionally, BANG offers applications in 3D printing, where separable parts are generated for easy printing and reassembly. In essence, BANG enables seamless transformation from imaginative concepts to detailed 3D assets, offering a new perspective on creation that resonates with human intuition.

Recently, unsupervised representation learning (URL) has improved the sample efficiency of Reinforcement Learning (RL) by pretraining a model from a large unlabeled dataset. The underlying principle of these methods is to learn temporally predictive representations by predicting future states in the latent space. However, an important challenge of this approach is the representational collapse, where the subspace of the latent representations collapses into a low-dimensional manifold. To address this issue, we propose a novel URL framework that causally predicts future states while increasing the dimension of the latent manifold by decorrelating the features in the latent space. Through extensive empirical studies, we demonstrate that our framework effectively learns predictive representations without collapse, which significantly improves the sample efficiency of state-of-the-art URL methods on the Atari 100k benchmark. The code is available at https://github.com/dojeon-ai/SimTPR.

Prompt-based text embedding models, which generate task-specific embeddings upon receiving tailored prompts, have recently demonstrated remarkable performance. However, their resulting embeddings often have thousands of dimensions, leading to high storage costs and increased computational costs of embedding-based operations. In this paper, we investigate how post-hoc dimensionality reduction applied to the embeddings affects the performance of various tasks that leverage these embeddings, specifically classification, clustering, retrieval, and semantic textual similarity (STS) tasks. Our experiments show that even a naive dimensionality reduction, which keeps only the first 25% of the dimensions of the embeddings, results in a very slight performance degradation, indicating that these embeddings are highly redundant. Notably, for classification and clustering, even when embeddings are reduced to less than 0.5% of the original dimensionality the performance degradation is very small. To quantitatively analyze this redundancy, we perform an analysis based on the intrinsic dimensionality and isotropy of the embeddings. Our analysis reveals that embeddings for classification and clustering, which are considered to have very high dimensional redundancy, exhibit lower intrinsic dimensionality and less isotropy compared with those for retrieval and STS.

In this study, we present an investigation into the anisotropy dynamics and intrinsic dimension of embeddings in transformer architectures, focusing on the dichotomy between encoders and decoders. Our findings reveal that the anisotropy profile in transformer decoders exhibits a distinct bell-shaped curve, with the highest anisotropy concentrations in the middle layers. This pattern diverges from the more uniformly distributed anisotropy observed in encoders. In addition, we found that the intrinsic dimension of embeddings increases in the initial phases of training, indicating an expansion into higher-dimensional space. Which is then followed by a compression phase towards the end of training with dimensionality decrease, suggesting a refinement into more compact representations. Our results provide fresh insights to the understanding of encoders and decoders embedding properties.

Recent advancements in generative modeling have made it possible to generate high-quality content from context information, but a key question remains: how to teach models to know when to generate content? To answer this question, this study proposes a novel event generative model that draws its statistical intuition from marked temporal point processes, and offers a clean, flexible, and computationally efficient solution for a wide range of applications involving multi-dimensional marks. We aim to capture the distribution of the point process without explicitly specifying the conditional intensity or probability density. Instead, we use a conditional generator that takes the history of events as input and generates the high-quality subsequent event that is likely to occur given the prior observations. The proposed framework offers a host of benefits, including exceptional efficiency in learning the model and generating samples, as well as considerable representational power to capture intricate dynamics in multi- or even high-dimensional event space. Our numerical results demonstrate superior performance compared to other state-of-the-art baselines.

Autoencoders have been proposed as a powerful tool for model-independent anomaly detection in high-energy physics. The operating principle is that events which do not belong to the space of training data will be reconstructed poorly, thus flagging them as anomalies. We point out that in a variety of examples of interest, the connection between large reconstruction error and anomalies is not so clear. In particular, for data sets with nontrivial topology, there will always be points that erroneously seem anomalous due to global issues. Conversely, neural networks typically have an inductive bias or prior to locally interpolate such that undersampled or rare events may be reconstructed with small error, despite actually being the desired anomalies. Taken together, these facts are in tension with the simple picture of the autoencoder as an anomaly detector. Using a series of illustrative low-dimensional examples, we show explicitly how the intrinsic and extrinsic topology of the dataset affects the behavior of an autoencoder and how this topology is manifested in the latent space representation during training. We ground this analysis in the discussion of a mock "bump hunt" in which the autoencoder fails to identify an anomalous "signal" for reasons tied to the intrinsic topology of n-particle phase space.

Driven by advances in recording technology, large-scale high-dimensional datasets have emerged across many scientific disciplines. Especially in biology, clustering is often used to gain insights into the structure of such datasets, for instance to understand the organization of different cell types. However, clustering is known to scale poorly to high dimensions, even though the exact impact of dimensionality is unclear as current benchmark datasets are mostly two-dimensional. Here we propose MNIST-Nd, a set of synthetic datasets that share a key property of real-world datasets, namely that individual samples are noisy and clusters do not perfectly separate. MNIST-Nd is obtained by training mixture variational autoencoders with 2 to 64 latent dimensions on MNIST, resulting in six datasets with comparable structure but varying dimensionality. It thus offers the chance to disentangle the impact of dimensionality on clustering. Preliminary common clustering algorithm benchmarks on MNIST-Nd suggest that Leiden is the most robust for growing dimensions.

Chaotic dynamical systems (DS) are ubiquitous in nature and society. Often we are interested in reconstructing such systems from observed time series for prediction or mechanistic insight, where by reconstruction we mean learning geometrical and invariant temporal properties of the system in question (like attractors). However, training reconstruction algorithms like recurrent neural networks (RNNs) on such systems by gradient-descent based techniques faces severe challenges. This is mainly due to exploding gradients caused by the exponential divergence of trajectories in chaotic systems. Moreover, for (scientific) interpretability we wish to have as low dimensional reconstructions as possible, preferably in a model which is mathematically tractable. Here we report that a surprisingly simple modification of teacher forcing leads to provably strictly all-time bounded gradients in training on chaotic systems, and, when paired with a simple architectural rearrangement of a tractable RNN design, piecewise-linear RNNs (PLRNNs), allows for faithful reconstruction in spaces of at most the dimensionality of the observed system. We show on several DS that with these amendments we can reconstruct DS better than current SOTA algorithms, in much lower dimensions. Performance differences were particularly compelling on real world data with which most other methods severely struggled. This work thus led to a simple yet powerful DS reconstruction algorithm which is highly interpretable at the same time.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

Mechanistic Interpretability (MI) promises a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of algorithms (sometimes concurrently) depending on initialization and hyperparameters. Does this mean neuron-level interpretability techniques have limited applicability? We argue that high-dimensional neural networks can learn low-dimensional representations of their training data that are useful beyond simply making good predictions. Such representations can be understood through the mechanistic interpretability lens and provide insights that are surprisingly faithful to human-derived domain knowledge. This indicates that such approaches to interpretability can be useful for deriving a new understanding of a problem from models trained to solve it. As a case study, we extract nuclear physics concepts by studying models trained to reproduce nuclear data.

Although pretrained language models can be fine-tuned to produce state-of-the-art results for a very wide range of language understanding tasks, the dynamics of this process are not well understood, especially in the low data regime. Why can we use relatively vanilla gradient descent algorithms (e.g., without strong regularization) to tune a model with hundreds of millions of parameters on datasets with only hundreds or thousands of labeled examples? In this paper, we argue that analyzing fine-tuning through the lens of intrinsic dimension provides us with empirical and theoretical intuitions to explain this remarkable phenomenon. We empirically show that common pre-trained models have a very low intrinsic dimension; in other words, there exists a low dimension reparameterization that is as effective for fine-tuning as the full parameter space. For example, by optimizing only 200 trainable parameters randomly projected back into the full space, we can tune a RoBERTa model to achieve 90\% of the full parameter performance levels on MRPC. Furthermore, we empirically show that pre-training implicitly minimizes intrinsic dimension and, perhaps surprisingly, larger models tend to have lower intrinsic dimension after a fixed number of pre-training updates, at least in part explaining their extreme effectiveness. Lastly, we connect intrinsic dimensionality with low dimensional task representations and compression based generalization bounds to provide intrinsic-dimension-based generalization bounds that are independent of the full parameter count.

The manifold hypothesis, which assumes that data lies on or close to an unknown manifold of low intrinsic dimension, is a staple of modern machine learning research. However, recent work has shown that real-world data exhibits distinct non-manifold structures, i.e. singularities, that can lead to erroneous findings. Detecting such singularities is therefore crucial as a precursor to interpolation and inference tasks. We address this issue by developing a topological framework that (i) quantifies the local intrinsic dimension, and (ii) yields a Euclidicity score for assessing the 'manifoldness' of a point along multiple scales. Our approach identifies singularities of complex spaces, while also capturing singular structures and local geometric complexity in image data.

Hyperdimensional computing (HDC) is a biologically-inspired framework which represents symbols with high-dimensional vectors, and uses vector operations to manipulate them. The ensemble of a particular vector space and a prescribed set of vector operations (including one addition-like for "bundling" and one outer-product-like for "binding") form a *vector symbolic architecture* (VSA). While VSAs have been employed in numerous applications and have been studied empirically, many theoretical questions about VSAs remain open. We analyze the *representation capacities* of four common VSAs: MAP-I, MAP-B, and two VSAs based on sparse binary vectors. "Representation capacity' here refers to bounds on the dimensions of the VSA vectors required to perform certain symbolic tasks, such as testing for set membership i in S and estimating set intersection sizes |X cap Y| for two sets of symbols X and Y, to a given degree of accuracy. We also analyze the ability of a novel variant of a Hopfield network (a simple model of associative memory) to perform some of the same tasks that are typically asked of VSAs. In addition to providing new bounds on VSA capacities, our analyses establish and leverage connections between VSAs, "sketching" (dimensionality reduction) algorithms, and Bloom filters.

The manifold hypothesis posits that high-dimensional data often lies on a lower-dimensional manifold and that utilizing this manifold as the target space yields more efficient representations. While numerous traditional manifold-based techniques exist for dimensionality reduction, their application in self-supervised learning has witnessed slow progress. The recent MSimCLR method combines manifold encoding with SimCLR but requires extremely low target encoding dimensions to outperform SimCLR, limiting its applicability. This paper introduces a novel learning paradigm using an unbalanced atlas (UA), capable of surpassing state-of-the-art self-supervised learning approaches. We investigated and engineered the DeepInfomax with an unbalanced atlas (DIM-UA) method by adapting the Spatiotemporal DeepInfomax (ST-DIM) framework to align with our proposed UA paradigm. The efficacy of DIM-UA is demonstrated through training and evaluation on the Atari Annotated RAM Interface (AtariARI) benchmark, a modified version of the Atari 2600 framework that produces annotated image samples for representation learning. The UA paradigm improves existing algorithms significantly as the number of target encoding dimensions grows. For instance, the mean F1 score averaged over categories of DIM-UA is ~75% compared to ~70% of ST-DIM when using 16384 hidden units.

We study the problem of visualizing large-scale and high-dimensional data in a low-dimensional (typically 2D or 3D) space. Much success has been reported recently by techniques that first compute a similarity structure of the data points and then project them into a low-dimensional space with the structure preserved. These two steps suffer from considerable computational costs, preventing the state-of-the-art methods such as the t-SNE from scaling to large-scale and high-dimensional data (e.g., millions of data points and hundreds of dimensions). We propose the LargeVis, a technique that first constructs an accurately approximated K-nearest neighbor graph from the data and then layouts the graph in the low-dimensional space. Comparing to t-SNE, LargeVis significantly reduces the computational cost of the graph construction step and employs a principled probabilistic model for the visualization step, the objective of which can be effectively optimized through asynchronous stochastic gradient descent with a linear time complexity. The whole procedure thus easily scales to millions of high-dimensional data points. Experimental results on real-world data sets demonstrate that the LargeVis outperforms the state-of-the-art methods in both efficiency and effectiveness. The hyper-parameters of LargeVis are also much more stable over different data sets.

Identifying low-dimensional latent structures within high-dimensional data has long been a central topic in the machine learning community, driven by the need for data compression, storage, transmission, and deeper data understanding. Traditional methods, such as principal component analysis (PCA) and autoencoders (AE), operate in an unsupervised manner, ignoring label information even when it is available. In this work, we introduce a unified method capable of learning latent spaces in both unsupervised and supervised settings. We formulate the problem as a nonlinear multiple-response regression within an index model context. By applying the generalized Stein's lemma, the latent space can be estimated without knowing the nonlinear link functions. Our method can be viewed as a nonlinear generalization of PCA. Moreover, unlike AE and other neural network methods that operate as "black boxes", our approach not only offers better interpretability but also reduces computational complexity while providing strong theoretical guarantees. Comprehensive numerical experiments and real data analyses demonstrate the superior performance of our method.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data, often by enforcing invariance to input transformations such as rotations or blurring. Recent studies have highlighted two pivotal properties for effective representations: (i) avoiding dimensional collapse-where the learned features occupy only a low-dimensional subspace, and (ii) enhancing uniformity of the induced distribution. In this work, we introduce T-REGS, a simple regularization framework for SSL based on the length of the Minimum Spanning Tree (MST) over the learned representation. We provide theoretical analysis demonstrating that T-REGS simultaneously mitigates dimensional collapse and promotes distribution uniformity on arbitrary compact Riemannian manifolds. Several experiments on synthetic data and on classical SSL benchmarks validate the effectiveness of our approach at enhancing representation quality.

Entropy and mutual information in neural networks provide rich information on the learning process, but they have proven difficult to compute reliably in high dimensions. Indeed, in noisy and high-dimensional data, traditional estimates in ambient dimensions approach a fixed entropy and are prohibitively hard to compute. To address these issues, we leverage data geometry to access the underlying manifold and reliably compute these information-theoretic measures. Specifically, we define diffusion spectral entropy (DSE) in neural representations of a dataset as well as diffusion spectral mutual information (DSMI) between different variables representing data. First, we show that they form noise-resistant measures of intrinsic dimensionality and relationship strength in high-dimensional simulated data that outperform classic Shannon entropy, nonparametric estimation, and mutual information neural estimation (MINE). We then study the evolution of representations in classification networks with supervised learning, self-supervision, or overfitting. We observe that (1) DSE of neural representations increases during training; (2) DSMI with the class label increases during generalizable learning but stays stagnant during overfitting; (3) DSMI with the input signal shows differing trends: on MNIST it increases, while on CIFAR-10 and STL-10 it decreases. Finally, we show that DSE can be used to guide better network initialization and that DSMI can be used to predict downstream classification accuracy across 962 models on ImageNet. The official implementation is available at https://github.com/ChenLiu-1996/DiffusionSpectralEntropy.

Retrieval-Augmented Generation (RAG) has emerged as a powerful paradigm for grounding large language models in external knowledge sources, improving the precision of agents responses. However, high-dimensional language model embeddings, often in the range of hundreds to thousands of dimensions, can present scalability challenges in terms of storage and latency, especially when processing massive financial text corpora. This paper investigates the use of Principal Component Analysis (PCA) to reduce embedding dimensionality, thereby mitigating computational bottlenecks without incurring large accuracy losses. We experiment with a real-world dataset and compare different similarity and distance metrics under both full-dimensional and PCA-compressed embeddings. Our results show that reducing vectors from 3,072 to 110 dimensions provides a sizeable (up to 60times) speedup in retrieval operations and a sim 28.6times reduction in index size, with only moderate declines in correlation metrics relative to human-annotated similarity scores. These findings demonstrate that PCA-based compression offers a viable balance between retrieval fidelity and resource efficiency, essential for real-time systems such as Zanista AI's Newswitch platform. Ultimately, our study underscores the practicality of leveraging classical dimensionality reduction techniques to scale RAG architectures for knowledge-intensive applications in finance and trading, where speed, memory efficiency, and accuracy must jointly be optimized.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

The rapid advancements in large language models (LLMs) have demonstrated their potential to accelerate scientific discovery, particularly in automating the process of research ideation. LLM-based systems have shown promise in generating hypotheses and research ideas. However, current approaches predominantly rely on prompting-based pre-trained models, limiting their ability to optimize generated content effectively. Moreover, they also lack the capability to deal with the complex interdependence and inherent restrictions among novelty, feasibility, and effectiveness, which remains challenging due to the inherent trade-offs among these dimensions, such as the innovation-feasibility conflict. To address these limitations, we for the first time propose fine-tuning LLMs to be better idea proposers and introduce a novel framework that employs a two-stage approach combining Supervised Fine-Tuning (SFT) and controllable Reinforcement Learning (RL). In the SFT stage, the model learns foundational patterns from pairs of research papers and follow-up ideas. In the RL stage, multi-dimensional reward modeling, guided by fine-grained feedback, evaluates and optimizes the generated ideas across key metrics. Dimensional controllers enable dynamic adjustment of generation, while a sentence-level decoder ensures context-aware emphasis during inference. Our framework provides a balanced approach to research ideation, achieving high-quality outcomes by dynamically navigating the trade-offs among novelty, feasibility, and effectiveness.

Sparse autoencoders have recently produced dictionaries of high-dimensional vectors corresponding to the universe of concepts represented by large language models. We find that this concept universe has interesting structure at three levels: 1) The "atomic" small-scale structure contains "crystals" whose faces are parallelograms or trapezoids, generalizing well-known examples such as (man-woman-king-queen). We find that the quality of such parallelograms and associated function vectors improves greatly when projecting out global distractor directions such as word length, which is efficiently done with linear discriminant analysis. 2) The "brain" intermediate-scale structure has significant spatial modularity; for example, math and code features form a "lobe" akin to functional lobes seen in neural fMRI images. We quantify the spatial locality of these lobes with multiple metrics and find that clusters of co-occurring features, at coarse enough scale, also cluster together spatially far more than one would expect if feature geometry were random. 3) The "galaxy" scale large-scale structure of the feature point cloud is not isotropic, but instead has a power law of eigenvalues with steepest slope in middle layers. We also quantify how the clustering entropy depends on the layer.

Extracting low-dimensional summary statistics from large datasets is essential for efficient (likelihood-free) inference. We characterize different classes of summaries and demonstrate their importance for correctly analysing dimensionality reduction algorithms. We demonstrate that minimizing the expected posterior entropy (EPE) under the prior predictive distribution of the model subsumes many existing methods. They are equivalent to or are special or limiting cases of minimizing the EPE. We offer a unifying framework for obtaining informative summaries, provide concrete recommendations for practitioners, and propose a practical method to obtain high-fidelity summaries whose utility we demonstrate for both benchmark and practical examples.

Precision and Recall are two prominent metrics of generative performance, which were proposed to separately measure the fidelity and diversity of generative models. Given their central role in comparing and improving generative models, understanding their limitations are crucially important. To that end, in this work, we identify a critical flaw in the common approximation of these metrics using k-nearest-neighbors, namely, that the very interpretations of fidelity and diversity that are assigned to Precision and Recall can fail in high dimensions, resulting in very misleading conclusions. Specifically, we empirically and theoretically show that as the number of dimensions grows, two model distributions with supports at equal point-wise distance from the support of the real distribution, can have vastly different Precision and Recall regardless of their respective distributions, hence an emergent asymmetry in high dimensions. Based on our theoretical insights, we then provide simple yet effective modifications to these metrics to construct symmetric metrics regardless of the number of dimensions. Finally, we provide experiments on real-world datasets to illustrate that the identified flaw is not merely a pathological case, and that our proposed metrics are effective in alleviating its impact.

Recently, 3D Gaussian splatting (3D-GS) has achieved great success in reconstructing and rendering real-world scenes. To transfer the high rendering quality to generation tasks, a series of research works attempt to generate 3D-Gaussian assets from text. However, the generated assets have not achieved the same quality as those in reconstruction tasks. We observe that Gaussians tend to grow without control as the generation process may cause indeterminacy. Aiming at highly enhancing the generation quality, we propose a novel framework named GaussianDreamerPro. The main idea is to bind Gaussians to reasonable geometry, which evolves over the whole generation process. Along different stages of our framework, both the geometry and appearance can be enriched progressively. The final output asset is constructed with 3D Gaussians bound to mesh, which shows significantly enhanced details and quality compared with previous methods. Notably, the generated asset can also be seamlessly integrated into downstream manipulation pipelines, e.g. animation, composition, and simulation etc., greatly promoting its potential in wide applications. Demos are available at https://taoranyi.com/gaussiandreamerpro/.

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims is to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. For the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and under the mean squared error loss function, we derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representations and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.

We create a reusable Transformer, BrainBERT, for intracranial recordings bringing modern representation learning approaches to neuroscience. Much like in NLP and speech recognition, this Transformer enables classifying complex concepts, i.e., decoding neural data, with higher accuracy and with much less data by being pretrained in an unsupervised manner on a large corpus of unannotated neural recordings. Our approach generalizes to new subjects with electrodes in new positions and to unrelated tasks showing that the representations robustly disentangle the neural signal. Just like in NLP where one can study language by investigating what a language model learns, this approach opens the door to investigating the brain by what a model of the brain learns. As a first step along this path, we demonstrate a new analysis of the intrinsic dimensionality of the computations in different areas of the brain. To construct these representations, we combine a technique for producing super-resolution spectrograms of neural data with an approach designed for generating contextual representations of audio by masking. In the future, far more concepts will be decodable from neural recordings by using representation learning, potentially unlocking the brain like language models unlocked language.

Given the exponential growth of the volume of the ball w.r.t. its radius, the hyperbolic space is capable of embedding trees with arbitrarily small distortion and hence has received wide attention for representing hierarchical datasets. However, this exponential growth property comes at a price of numerical instability such that training hyperbolic learning models will sometimes lead to catastrophic NaN problems, encountering unrepresentable values in floating point arithmetic. In this work, we carefully analyze the limitation of two popular models for the hyperbolic space, namely, the Poincar\'e ball and the Lorentz model. We first show that, under the 64 bit arithmetic system, the Poincar\'e ball has a relatively larger capacity than the Lorentz model for correctly representing points. Then, we theoretically validate the superiority of the Lorentz model over the Poincar\'e ball from the perspective of optimization. Given the numerical limitations of both models, we identify one Euclidean parametrization of the hyperbolic space which can alleviate these limitations. We further extend this Euclidean parametrization to hyperbolic hyperplanes and exhibits its ability in improving the performance of hyperbolic SVM.

We propose a new technique, Singular Vector Canonical Correlation Analysis (SVCCA), a tool for quickly comparing two representations in a way that is both invariant to affine transform (allowing comparison between different layers and networks) and fast to compute (allowing more comparisons to be calculated than with previous methods). We deploy this tool to measure the intrinsic dimensionality of layers, showing in some cases needless over-parameterization; to probe learning dynamics throughout training, finding that networks converge to final representations from the bottom up; to show where class-specific information in networks is formed; and to suggest new training regimes that simultaneously save computation and overfit less. Code: https://github.com/google/svcca/

There is an increasingly apparent need for validating the classifications made by deep learning systems in safety-critical applications like autonomous vehicle systems. A number of recent papers have proposed methods for detecting anomalous image data that appear different from known inlier data samples, including reconstruction-based autoencoders. Autoencoders optimize the compression of input data to a latent space of a dimensionality smaller than the original input and attempt to accurately reconstruct the input using that compressed representation. Since the latent vector is optimized to capture the salient features from the inlier class only, it is commonly assumed that images of objects from outside of the training class cannot effectively be compressed and reconstructed. Some thus consider reconstruction error as a kind of novelty measure. Here we suggest that reconstruction-based approaches fail to capture particular anomalies that lie far from known inlier samples in latent space but near the latent dimension manifold defined by the parameters of the model. We propose incorporating the Mahalanobis distance in latent space to better capture these out-of-distribution samples and our results show that this method often improves performance over the baseline approach.

Recent work has proposed the linear representation hypothesis: that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. circular features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Finally, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we find further circular representations by breaking down the hidden states for these tasks into interpretable components.

Rapid growth of high-dimensional datasets in fields such as single-cell RNA sequencing and spatial genomics has led to unprecedented opportunities for scientific discovery, but it also presents unique computational and statistical challenges. Traditional methods struggle with geometry-aware data generation, interpolation along meaningful trajectories, and transporting populations via feasible paths. To address these issues, we introduce Geometry-Aware Generative Autoencoder (GAGA), a novel framework that combines extensible manifold learning with generative modeling. GAGA constructs a neural network embedding space that respects the intrinsic geometries discovered by manifold learning and learns a novel warped Riemannian metric on the data space. This warped metric is derived from both the points on the data manifold and negative samples off the manifold, allowing it to characterize a meaningful geometry across the entire latent space. Using this metric, GAGA can uniformly sample points on the manifold, generate points along geodesics, and interpolate between populations across the learned manifold using geodesic-guided flows. GAGA shows competitive performance in simulated and real-world datasets, including a 30% improvement over the state-of-the-art methods in single-cell population-level trajectory inference.

Vector Quantization (VQ) is a widely used method for converting continuous representations into discrete codes, which has become fundamental in unsupervised representation learning and latent generative models. However, VQ models are often hindered by the problem of representation collapse in the latent space, which leads to low codebook utilization and limits the scalability of the codebook for large-scale training. Existing methods designed to mitigate representation collapse typically reduce the dimensionality of latent space at the expense of model capacity, which do not fully resolve the core issue. In this study, we conduct a theoretical analysis of representation collapse in VQ models and identify its primary cause as the disjoint optimization of the codebook, where only a small subset of code vectors are updated through gradient descent. To address this issue, we propose SimVQ, a novel method which reparameterizes the code vectors through a linear transformation layer based on a learnable latent basis. This transformation optimizes the entire linear space spanned by the codebook, rather than merely updating the code vector selected by the nearest-neighbor search in vanilla VQ models. Although it is commonly understood that the multiplication of two linear matrices is equivalent to applying a single linear layer, our approach works surprisingly well in resolving the collapse issue in VQ models with just one linear layer. We validate the efficacy of SimVQ through extensive experiments across various modalities, including image and audio data with different model architectures. Our code is available at https://github.com/youngsheen/SimVQ.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

Can one inject new concepts into an already trained generative model, while respecting its existing structure and knowledge? We propose a new task - domain expansion - to address this. Given a pretrained generator and novel (but related) domains, we expand the generator to jointly model all domains, old and new, harmoniously. First, we note the generator contains a meaningful, pretrained latent space. Is it possible to minimally perturb this hard-earned representation, while maximally representing the new domains? Interestingly, we find that the latent space offers unused, "dormant" directions, which do not affect the output. This provides an opportunity: By "repurposing" these directions, we can represent new domains without perturbing the original representation. In fact, we find that pretrained generators have the capacity to add several - even hundreds - of new domains! Using our expansion method, one "expanded" model can supersede numerous domain-specific models, without expanding the model size. Additionally, a single expanded generator natively supports smooth transitions between domains, as well as composition of domains. Code and project page available at https://yotamnitzan.github.io/domain-expansion/.

Clustering aims to group unlabelled samples based on their similarities. It has become a significant tool for the analysis of high-dimensional data. However, most of the clustering methods merely generate pseudo labels and thus are unable to simultaneously present the similarities between different clusters and outliers. This paper proposes a new framework called High-dimensional Clustering onto Hamiltonian Cycle (HCHC) to solve the above problems. First, HCHC combines global structure with local structure in one objective function for deep clustering, improving the labels as relative probabilities, to mine the similarities between different clusters while keeping the local structure in each cluster. Then, the anchors of different clusters are sorted on the optimal Hamiltonian cycle generated by the cluster similarities and mapped on the circumference of a circle. Finally, a sample with a higher probability of a cluster will be mapped closer to the corresponding anchor. In this way, our framework allows us to appreciate three aspects visually and simultaneously - clusters (formed by samples with high probabilities), cluster similarities (represented as circular distances), and outliers (recognized as dots far away from all clusters). The experiments illustrate the superiority of HCHC.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

We examine the geometry of neural network training using the Jacobian of trained network parameters with respect to their initial values. Our analysis reveals low-dimensional structure in the training process which is dependent on the input data but largely independent of the labels. We find that the singular value spectrum of the Jacobian matrix consists of three distinctive regions: a "chaotic" region of values orders of magnitude greater than one, a large "bulk" region of values extremely close to one, and a "stable" region of values less than one. Along each bulk direction, the left and right singular vectors are nearly identical, indicating that perturbations to the initialization are carried through training almost unchanged. These perturbations have virtually no effect on the network's output in-distribution, yet do have an effect far out-of-distribution. While the Jacobian applies only locally around a single initialization, we find substantial overlap in bulk subspaces for different random seeds. Our code is available at https://github.com/EleutherAI/training-jacobian

Uniformity plays a crucial role in the assessment of learned representations, contributing to a deeper comprehension of self-supervised learning. The seminal work by Wang2020UnderstandingCR introduced a uniformity metric that quantitatively measures the collapse degree of learned representations. Directly optimizing this metric together with alignment proves to be effective in preventing constant collapse. However, we present both theoretical and empirical evidence revealing that this metric lacks sensitivity to dimensional collapse, highlighting its limitations. To address this limitation and design a more effective uniformity metric, this paper identifies five fundamental properties, some of which the existing uniformity metric fails to meet. We subsequently introduce a novel uniformity metric that satisfies all of these desiderata and exhibits sensitivity to dimensional collapse. When applied as an auxiliary loss in various established self-supervised methods, our proposed uniformity metric consistently enhances their performance in downstream tasks.Our code was released at https://github.com/sunset-clouds/WassersteinUniformityMetric.

Compositionality, the notion that the meaning of an expression is constructed from the meaning of its parts and syntactic rules, permits the infinite productivity of human language. For the first time, artificial language models (LMs) are able to match human performance in a number of compositional generalization tasks. However, much remains to be understood about the representational mechanisms underlying these abilities. We take a high-level geometric approach to this problem by relating the degree of compositionality in a dataset to the intrinsic dimensionality of its representations under an LM, a measure of feature complexity. We find not only that the degree of dataset compositionality is reflected in representations' intrinsic dimensionality, but that the relationship between compositionality and geometric complexity arises due to learned linguistic features over training. Finally, our analyses reveal a striking contrast between linear and nonlinear dimensionality, showing that they respectively encode formal and semantic aspects of linguistic composition.

While transformer models are widely believed to operate in high-dimensional hidden spaces, we show that attention outputs are confined to a surprisingly low-dimensional subspace, where about 60\% of the directions account for 99\% of the variance--a phenomenon that is induced by the attention output projection matrix and consistently observed across diverse model families and datasets. Critically, we find this low-rank structure as a fundamental cause of the prevalent dead feature problem in sparse dictionary learning, where it creates a mismatch between randomly initialized features and the intrinsic geometry of the activation space. Building on this insight, we propose a subspace-constrained training method for sparse autoencoders (SAEs), initializing feature directions into the active subspace of activations. Our approach reduces dead features from 87\% to below 1\% in Attention Output SAEs with 1M features, and can further extend to other sparse dictionary learning methods. Our findings provide both new insights into the geometry of attention and practical tools for improving sparse dictionary learning in large language models.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

Emergent properties have been widely adopted as a term to describe behavior not present in smaller models but observed in larger models. Recent work suggests that the trade-off incurred by quantization is also an emergent property, with sharp drops in performance in models over 6B parameters. In this work, we ask "are quantization cliffs in performance solely a factor of scale?" Against a backdrop of increased research focus on why certain emergent properties surface at scale, this work provides a useful counter-example. We posit that it is possible to optimize for a quantization friendly training recipe that suppresses large activation magnitude outliers. Here, we find that outlier dimensions are not an inherent product of scale, but rather sensitive to the optimization conditions present during pre-training. This both opens up directions for more efficient quantization, and poses the question of whether other emergent properties are inherent or can be altered and conditioned by optimization and architecture design choices. We successfully quantize models ranging in size from 410M to 52B with minimal degradation in performance.

Classification of time series data is an important task for many application domains. One of the best existing methods for this task, in terms of accuracy and computation time, is MiniROCKET. In this work, we extend this approach to provide better global temporal encodings using hyperdimensional computing (HDC) mechanisms. HDC (also known as Vector Symbolic Architectures, VSA) is a general method to explicitly represent and process information in high-dimensional vectors. It has previously been used successfully in combination with deep neural networks and other signal processing algorithms. We argue that the internal high-dimensional representation of MiniROCKET is well suited to be complemented by the algebra of HDC. This leads to a more general formulation, HDC-MiniROCKET, where the original algorithm is only a special case. We will discuss and demonstrate that HDC-MiniROCKET can systematically overcome catastrophic failures of MiniROCKET on simple synthetic datasets. These results are confirmed by experiments on the 128 datasets from the UCR time series classification benchmark. The extension with HDC can achieve considerably better results on datasets with high temporal dependence without increasing the computational effort for inference.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

We reveal new methods and the theoretical foundations of techniques for editing large language models. We also show how the new theory can be used to assess the editability of models and to expose their susceptibility to previously unknown malicious attacks. Our theoretical approach shows that a single metric (a specific measure of the intrinsic dimensionality of the model's features) is fundamental to predicting the success of popular editing approaches, and reveals new bridges between disparate families of editing methods. We collectively refer to these approaches as stealth editing methods, because they aim to directly and inexpensively update a model's weights to correct the model's responses to known hallucinating prompts without otherwise affecting the model's behaviour, without requiring retraining. By carefully applying the insight gleaned from our theoretical investigation, we are able to introduce a new network block -- named a jet-pack block -- which is optimised for highly selective model editing, uses only standard network operations, and can be inserted into existing networks. The intrinsic dimensionality metric also determines the vulnerability of a language model to a stealth attack: a small change to a model's weights which changes its response to a single attacker-chosen prompt. Stealth attacks do not require access to or knowledge of the model's training data, therefore representing a potent yet previously unrecognised threat to redistributed foundation models. They are computationally simple enough to be implemented in malware in many cases. Extensive experimental results illustrate and support the method and its theoretical underpinnings. Demos and source code for editing language models are available at https://github.com/qinghua-zhou/stealth-edits.

Retrieval-Augmented Generation enhances language models by retrieving relevant information from external knowledge bases, relying on high-dimensional vector embeddings typically stored in float32 precision. However, storing these embeddings at scale presents significant memory challenges. To address this issue, we systematically investigate on MTEB benchmark two complementary optimization strategies: quantization, evaluating standard formats (float16, int8, binary) and low-bit floating-point types (float8), and dimensionality reduction, assessing methods like PCA, Kernel PCA, UMAP, Random Projections and Autoencoders. Our results show that float8 quantization achieves a 4x storage reduction with minimal performance degradation (<0.3%), significantly outperforming int8 quantization at the same compression level, being simpler to implement. PCA emerges as the most effective dimensionality reduction technique. Crucially, combining moderate PCA (e.g., retaining 50% dimensions) with float8 quantization offers an excellent trade-off, achieving 8x total compression with less performance impact than using int8 alone (which provides only 4x compression). To facilitate practical application, we propose a methodology based on visualizing the performance-storage trade-off space to identify the optimal configuration that maximizes performance within their specific memory constraints.

Contrastive learning (CL) has emerged as a powerful technique for representation learning, with or without label supervision. However, supervised CL is prone to collapsing representations of subclasses within a class by not capturing all their features, and unsupervised CL may suppress harder class-relevant features by focusing on learning easy class-irrelevant features; both significantly compromise representation quality. Yet, there is no theoretical understanding of class collapse or feature suppression at test time. We provide the first unified theoretically rigorous framework to determine which features are learnt by CL. Our analysis indicate that, perhaps surprisingly, bias of (stochastic) gradient descent towards finding simpler solutions is a key factor in collapsing subclass representations and suppressing harder class-relevant features. Moreover, we present increasing embedding dimensionality and improving the quality of data augmentations as two theoretically motivated solutions to {feature suppression}. We also provide the first theoretical explanation for why employing supervised and unsupervised CL together yields higher-quality representations, even when using commonly-used stochastic gradient methods.

Adapting pre-trained foundation models for various downstream tasks has been prevalent in artificial intelligence. Due to the vast number of tasks and high costs, adjusting all parameters becomes unfeasible. To mitigate this, several fine-tuning techniques have been developed to update the pre-trained model weights in a more resource-efficient manner, such as through low-rank adjustments. Yet, almost all of these methods focus on linear weights, neglecting the intricacies of parameter spaces in higher dimensions like 4D. Alternatively, some methods can be adapted for high-dimensional parameter space by compressing changes in the original space into two dimensions and then employing low-rank matrix decomposition. However, these approaches destructs the structural integrity of the involved high-dimensional spaces. To tackle the diversity of dimensional spaces across different foundation models and provide a more precise representation of the changes within these spaces, this paper introduces a generalized parameter-efficient fine-tuning framework, FLoRA, designed for various dimensional parameter space. Specifically, utilizing Tucker decomposition, FLoRA asserts that changes in each dimensional parameter space are based on a low-rank core space which maintains the consistent topological structure with the original space. It then models the changes through this core space alongside corresponding weights to reconstruct alterations in the original space. FLoRA effectively preserves the structural integrity of the change of original N-dimensional parameter space, meanwhile decomposes it via low-rank tensor decomposition. Extensive experiments on computer vision, natural language processing and multi-modal tasks validate FLoRA's effectiveness. Codes are available at https://github.com/SJTU-DeepVisionLab/FLoRA.

Recent works have demonstrated reasonable success of representation learning in hypercomplex space. Specifically, "fully-connected layers with Quaternions" (4D hypercomplex numbers), which replace real-valued matrix multiplications in fully-connected layers with Hamilton products of Quaternions, both enjoy parameter savings with only 1/4 learnable parameters and achieve comparable performance in various applications. However, one key caveat is that hypercomplex space only exists at very few predefined dimensions (4D, 8D, and 16D). This restricts the flexibility of models that leverage hypercomplex multiplications. To this end, we propose parameterizing hypercomplex multiplications, allowing models to learn multiplication rules from data regardless of whether such rules are predefined. As a result, our method not only subsumes the Hamilton product, but also learns to operate on any arbitrary nD hypercomplex space, providing more architectural flexibility using arbitrarily 1/n learnable parameters compared with the fully-connected layer counterpart. Experiments of applications to the LSTM and Transformer models on natural language inference, machine translation, text style transfer, and subject verb agreement demonstrate architectural flexibility and effectiveness of the proposed approach.

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate dimension reduction, typically achieved via basis expansions. Currently, these bases are chosen a priori without the information for the task at hand and thus may not be effective for the designated task. We instead propose to adaptively learn these bases in an end-to-end fashion. We introduce neural networks that employ a new Basis Layer whose hidden units are each basis functions themselves implemented as a micro neural network. Our architecture learns to apply parsimonious dimension reduction to functional inputs that focuses only on information relevant to the target rather than irrelevant variation in the input function. Across numerous classification/regression tasks with functional data, our method empirically outperforms other types of neural networks, and we prove that our approach is statistically consistent with low generalization error. Code is available at: https://github.com/jwyyy/AdaFNN.

Modern generative models demonstrate impressive capabilities, likely stemming from an ability to identify and manipulate abstract concepts underlying their training data. However, fundamental questions remain: what determines the concepts a model learns, the order in which it learns them, and its ability to manipulate those concepts? To address these questions, we propose analyzing a model's learning dynamics via a framework we call the concept space, where each axis represents an independent concept underlying the data generating process. By characterizing learning dynamics in this space, we identify how the speed at which a concept is learned, and hence the order of concept learning, is controlled by properties of the data we term concept signal. Further, we observe moments of sudden turns in the direction of a model's learning dynamics in concept space. Surprisingly, these points precisely correspond to the emergence of hidden capabilities, i.e., where latent interventions show the model possesses the capability to manipulate a concept, but these capabilities cannot yet be elicited via naive input prompting. While our results focus on synthetically defined toy datasets, we hypothesize a general claim on emergence of hidden capabilities may hold: generative models possess latent capabilities that emerge suddenly and consistently during training, though a model might not exhibit these capabilities under naive input prompting.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

Information Retrieval using dense low-dimensional representations recently became popular and showed out-performance to traditional sparse-representations like BM25. However, no previous work investigated how dense representations perform with large index sizes. We show theoretically and empirically that the performance for dense representations decreases quicker than sparse representations for increasing index sizes. In extreme cases, this can even lead to a tipping point where at a certain index size sparse representations outperform dense representations. We show that this behavior is tightly connected to the number of dimensions of the representations: The lower the dimension, the higher the chance for false positives, i.e. returning irrelevant documents.

Deep neural networks (DNNs) have been shown to outperform traditional machine learning algorithms in a broad variety of application domains due to their effectiveness in modeling complex problems and handling high-dimensional datasets. Many real-life datasets, however, are of increasingly high dimensionality, where a large number of features may be irrelevant for both supervised and unsupervised learning tasks. The inclusion of such features would not only introduce unwanted noise but also increase computational complexity. Furthermore, due to high non-linearity and dependency among a large number of features, DNN models tend to be unavoidably opaque and perceived as black-box methods because of their not well-understood internal functioning. Their algorithmic complexity is often simply beyond the capacities of humans to understand the interplay among myriads of hyperparameters. A well-interpretable model can identify statistically significant features and explain the way they affect the model's outcome. In this paper, we propose an efficient method to improve the interpretability of black-box models for classification tasks in the case of high-dimensional datasets. First, we train a black-box model on a high-dimensional dataset to learn the embeddings on which the classification is performed. To decompose the inner working principles of the black-box model and to identify top-k important features, we employ different probing and perturbing techniques. We then approximate the behavior of the black-box model by means of an interpretable surrogate model on the top-k feature space. Finally, we derive decision rules and local explanations from the surrogate model to explain individual decisions. Our approach outperforms state-of-the-art methods like TabNet and XGboost when tested on different datasets with varying dimensionality between 50 and 20,000 w.r.t metrics and explainability.

Semantic word embeddings represent the meaning of a word via a vector, and are created by diverse methods. Many use nonlinear operations on co-occurrence statistics, and have hand-tuned hyperparameters and reweighting methods. This paper proposes a new generative model, a dynamic version of the log-linear topic model of~mnih2007three. The methodological novelty is to use the prior to compute closed form expressions for word statistics. This provides a theoretical justification for nonlinear models like PMI, word2vec, and GloVe, as well as some hyperparameter choices. It also helps explain why low-dimensional semantic embeddings contain linear algebraic structure that allows solution of word analogies, as shown by~mikolov2013efficient and many subsequent papers. Experimental support is provided for the generative model assumptions, the most important of which is that latent word vectors are fairly uniformly dispersed in space.

We propose Squeeze3D, a novel framework that leverages implicit prior knowledge learnt by existing pre-trained 3D generative models to compress 3D data at extremely high compression ratios. Our approach bridges the latent spaces between a pre-trained encoder and a pre-trained generation model through trainable mapping networks. Any 3D model represented as a mesh, point cloud, or a radiance field is first encoded by the pre-trained encoder and then transformed (i.e. compressed) into a highly compact latent code. This latent code can effectively be used as an extremely compressed representation of the mesh or point cloud. A mapping network transforms the compressed latent code into the latent space of a powerful generative model, which is then conditioned to recreate the original 3D model (i.e. decompression). Squeeze3D is trained entirely on generated synthetic data and does not require any 3D datasets. The Squeeze3D architecture can be flexibly used with existing pre-trained 3D encoders and existing generative models. It can flexibly support different formats, including meshes, point clouds, and radiance fields. Our experiments demonstrate that Squeeze3D achieves compression ratios of up to 2187x for textured meshes, 55x for point clouds, and 619x for radiance fields while maintaining visual quality comparable to many existing methods. Squeeze3D only incurs a small compression and decompression latency since it does not involve training object-specific networks to compress an object.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

We design a physics-aware auto-encoder to specifically reduce the dimensionality of solutions arising from convection-dominated nonlinear physical systems. Although existing nonlinear manifold learning methods seem to be compelling tools to reduce the dimensionality of data characterized by a large Kolmogorov n-width, they typically lack a straightforward mapping from the latent space to the high-dimensional physical space. Moreover, the realized latent variables are often hard to interpret. Therefore, many of these methods are often dismissed in the reduced order modeling of dynamical systems governed by the partial differential equations (PDEs). Accordingly, we propose an auto-encoder type nonlinear dimensionality reduction algorithm. The unsupervised learning problem trains a diffeomorphic spatio-temporal grid, that registers the output sequence of the PDEs on a non-uniform parameter/time-varying grid, such that the Kolmogorov n-width of the mapped data on the learned grid is minimized. We demonstrate the efficacy and interpretability of our approach to separate convection/advection from diffusion/scaling on various manufactured and physical systems.

This work builds upon previous efforts in online incremental learning, namely the Incremental Gaussian Mixture Network (IGMN). The IGMN is capable of learning from data streams in a single-pass by improving its model after analyzing each data point and discarding it thereafter. Nevertheless, it suffers from the scalability point-of-view, due to its asymptotic time complexity of Obigl(NKD^3bigr) for N data points, K Gaussian components and D dimensions, rendering it inadequate for high-dimensional data. In this paper, we manage to reduce this complexity to Obigl(NKD^2bigr) by deriving formulas for working directly with precision matrices instead of covariance matrices. The final result is a much faster and scalable algorithm which can be applied to high dimensional tasks. This is confirmed by applying the modified algorithm to high-dimensional classification datasets.

Real-world data is high-dimensional: a book, image, or musical performance can easily contain hundreds of thousands of elements even after compression. However, the most commonly used autoregressive models, Transformers, are prohibitively expensive to scale to the number of inputs and layers needed to capture this long-range structure. We develop Perceiver AR, an autoregressive, modality-agnostic architecture which uses cross-attention to map long-range inputs to a small number of latents while also maintaining end-to-end causal masking. Perceiver AR can directly attend to over a hundred thousand tokens, enabling practical long-context density estimation without the need for hand-crafted sparsity patterns or memory mechanisms. When trained on images or music, Perceiver AR generates outputs with clear long-term coherence and structure. Our architecture also obtains state-of-the-art likelihood on long-sequence benchmarks, including 64 x 64 ImageNet images and PG-19 books.

Click-through rate (CTR) prediction, which aims to predict the probability of a user clicking on an ad or an item, is critical to many online applications such as online advertising and recommender systems. The problem is very challenging since (1) the input features (e.g., the user id, user age, item id, item category) are usually sparse and high-dimensional, and (2) an effective prediction relies on high-order combinatorial features (a.k.a. cross features), which are very time-consuming to hand-craft by domain experts and are impossible to be enumerated. Therefore, there have been efforts in finding low-dimensional representations of the sparse and high-dimensional raw features and their meaningful combinations. In this paper, we propose an effective and efficient method called the AutoInt to automatically learn the high-order feature interactions of input features. Our proposed algorithm is very general, which can be applied to both numerical and categorical input features. Specifically, we map both the numerical and categorical features into the same low-dimensional space. Afterwards, a multi-head self-attentive neural network with residual connections is proposed to explicitly model the feature interactions in the low-dimensional space. With different layers of the multi-head self-attentive neural networks, different orders of feature combinations of input features can be modeled. The whole model can be efficiently fit on large-scale raw data in an end-to-end fashion. Experimental results on four real-world datasets show that our proposed approach not only outperforms existing state-of-the-art approaches for prediction but also offers good explainability. Code is available at: https://github.com/DeepGraphLearning/RecommenderSystems.

A number of different architectures and loss functions have been applied to the problem of self-supervised learning (SSL), with the goal of developing embeddings that provide the best possible pre-training for as-yet-unknown, lightly supervised downstream tasks. One of these SSL criteria is to maximize the entropy of a set of embeddings in some compact space. But the goal of maximizing the embedding entropy often depends--whether explicitly or implicitly--upon high dimensional entropy estimates, which typically perform poorly in more than a few dimensions. In this paper, we motivate an effective entropy maximization criterion (E2MC), defined in terms of easy-to-estimate, low-dimensional constraints. We demonstrate that using it to continue training an already-trained SSL model for only a handful of epochs leads to a consistent and, in some cases, significant improvement in downstream performance. We perform careful ablation studies to show that the improved performance is due to the proposed add-on criterion. We also show that continued pre-training with alternative criteria does not lead to notable improvements, and in some cases, even degrades performance.

Measuring geometric similarity between high-dimensional network representations is a topic of longstanding interest to neuroscience and deep learning. Although many methods have been proposed, only a few works have rigorously analyzed their statistical efficiency or quantified estimator uncertainty in data-limited regimes. Here, we derive upper and lower bounds on the worst-case convergence of standard estimators of shape distancex2014a measure of representational dissimilarity proposed by Williams et al. (2021).These bounds reveal the challenging nature of the problem in high-dimensional feature spaces. To overcome these challenges, we introduce a new method-of-moments estimator with a tunable bias-variance tradeoff. We show that this estimator achieves substantially lower bias than standard estimators in simulation and on neural data, particularly in high-dimensional settings. Thus, we lay the foundation for a rigorous statistical theory for high-dimensional shape analysis, and we contribute a new estimation method that is well-suited to practical scientific settings.

Hypernetworks, neural networks that predict the parameters of another neural network, are powerful models that have been successfully used in diverse applications from image generation to multi-task learning. Unfortunately, existing hypernetworks are often challenging to train. Training typically converges far more slowly than for non-hypernetwork models, and the rate of convergence can be very sensitive to hyperparameter choices. In this work, we identify a fundamental and previously unidentified problem that contributes to the challenge of training hypernetworks: a magnitude proportionality between the inputs and outputs of the hypernetwork. We demonstrate both analytically and empirically that this can lead to unstable optimization, thereby slowing down convergence, and sometimes even preventing any learning. We present a simple solution to this problem using a revised hypernetwork formulation that we call Magnitude Invariant Parametrizations (MIP). We demonstrate the proposed solution on several hypernetwork tasks, where it consistently stabilizes training and achieves faster convergence. Furthermore, we perform a comprehensive ablation study including choices of activation function, normalization strategies, input dimensionality, and hypernetwork architecture; and find that MIP improves training in all scenarios. We provide easy-to-use code that can turn existing networks into MIP-based hypernetworks.

Since the introduction of deep learning, a wide scope of representation properties, such as decorrelation, whitening, disentanglement, rank, isotropy, and mutual information, have been studied to improve the quality of representation. However, manipulating such properties can be challenging in terms of implementational effectiveness and general applicability. To address these limitations, we propose to regularize von Neumann entropy~(VNE) of representation. First, we demonstrate that the mathematical formulation of VNE is superior in effectively manipulating the eigenvalues of the representation autocorrelation matrix. Then, we demonstrate that it is widely applicable in improving state-of-the-art algorithms or popular benchmark algorithms by investigating domain-generalization, meta-learning, self-supervised learning, and generative models. In addition, we formally establish theoretical connections with rank, disentanglement, and isotropy of representation. Finally, we provide discussions on the dimension control of VNE and the relationship with Shannon entropy. Code is available at: https://github.com/jaeill/CVPR23-VNE.

There is a growing gap between the impressive results of deep image generative models and classical algorithms that offer theoretical guarantees. The former suffer from mode collapse or memorization issues, limiting their application to scientific data. The latter require restrictive assumptions such as log-concavity to escape the curse of dimensionality. We partially bridge this gap by introducing conditionally strongly log-concave (CSLC) models, which factorize the data distribution into a product of conditional probability distributions that are strongly log-concave. This factorization is obtained with orthogonal projectors adapted to the data distribution. It leads to efficient parameter estimation and sampling algorithms, with theoretical guarantees, although the data distribution is not globally log-concave. We show that several challenging multiscale processes are conditionally log-concave using wavelet packet orthogonal projectors. Numerical results are shown for physical fields such as the varphi^4 model and weak lensing convergence maps with higher resolution than in previous works.

Vector Quantization (VQ) is an appealing model compression method to obtain a tiny model with less accuracy loss. While methods to obtain better codebooks and codes under fixed clustering dimensionality have been extensively studied, optimizations of the vectors in favour of clustering performance are not carefully considered, especially via the reduction of vector dimensionality. This paper reports our recent progress on the combination of dimensionality compression and vector quantization, proposing a Low-Rank Representation Vector Quantization (LR^2VQ) method that outperforms previous VQ algorithms in various tasks and architectures. LR^2VQ joins low-rank representation with subvector clustering to construct a new kind of building block that is directly optimized through end-to-end training over the task loss. Our proposed design pattern introduces three hyper-parameters, the number of clusters k, the size of subvectors m and the clustering dimensionality d. In our method, the compression ratio could be directly controlled by m, and the final accuracy is solely determined by d. We recognize d as a trade-off between low-rank approximation error and clustering error and carry out both theoretical analysis and experimental observations that empower the estimation of the proper d before fine-tunning. With a proper d, we evaluate LR^2VQ with ResNet-18/ResNet-50 on ImageNet classification datasets, achieving 2.8\%/1.0\% top-1 accuracy improvements over the current state-of-the-art VQ-based compression algorithms with 43times/31times compression factor.

Neural networks embed the geometric structure of a data manifold lying in a high-dimensional space into latent representations. Ideally, the distribution of the data points in the latent space should depend only on the task, the data, the loss, and other architecture-specific constraints. However, factors such as the random weights initialization, training hyperparameters, or other sources of randomness in the training phase may induce incoherent latent spaces that hinder any form of reuse. Nevertheless, we empirically observe that, under the same data and modeling choices, the angles between the encodings within distinct latent spaces do not change. In this work, we propose the latent similarity between each sample and a fixed set of anchors as an alternative data representation, demonstrating that it can enforce the desired invariances without any additional training. We show how neural architectures can leverage these relative representations to guarantee, in practice, invariance to latent isometries and rescalings, effectively enabling latent space communication: from zero-shot model stitching to latent space comparison between diverse settings. We extensively validate the generalization capability of our approach on different datasets, spanning various modalities (images, text, graphs), tasks (e.g., classification, reconstruction) and architectures (e.g., CNNs, GCNs, transformers).

We study a version of adversarial classification where an adversary is empowered to corrupt data inputs up to some distance varepsilon, using tools from variational analysis. In particular, we describe necessary conditions associated with the optimal classifier subject to such an adversary. Using the necessary conditions, we derive a geometric evolution equation which can be used to track the change in classification boundaries as varepsilon varies. This evolution equation may be described as an uncoupled system of differential equations in one dimension, or as a mean curvature type equation in higher dimension. In one dimension, and under mild assumptions on the data distribution, we rigorously prove that one can use the initial value problem starting from varepsilon=0, which is simply the Bayes classifier, in order to solve for the global minimizer of the adversarial problem for small values of varepsilon. In higher dimensions we provide a similar result, albeit conditional to the existence of regular solutions of the initial value problem. In the process of proving our main results we obtain a result of independent interest connecting the original adversarial problem with an optimal transport problem under no assumptions on whether classes are balanced or not. Numerical examples illustrating these ideas are also presented.

Transformer models encounter challenges in scaling hidden dimensions efficiently, as uniformly increasing them inflates computational and memory costs while failing to emphasize the most relevant features for each token. For further understanding, we study hidden dimension sparsity and observe that trained Transformers utilize only a small fraction of token dimensions, revealing an "activation flow" pattern. Notably, there are shared sub-dimensions with sustained activation across multiple consecutive tokens and specialized sub-dimensions uniquely activated for each token. To better model token-relevant sub-dimensions, we propose MoHD (Mixture of Hidden Dimensions), a sparse conditional activation architecture. Particularly, MoHD employs shared sub-dimensions for common token features and a routing mechanism to dynamically activate specialized sub-dimensions. To mitigate potential information loss from sparsity, we design activation scaling and group fusion mechanisms to preserve activation flow. In this way, MoHD expands hidden dimensions with negligible increases in computation or parameters, efficient training and inference while maintaining performance. Evaluations across 10 NLP tasks show that MoHD surpasses Vanilla Transformers in parameter efficiency and task performance. It achieves 1.7% higher performance with 50% fewer activation parameters and 3.7% higher performance with a 3x parameter expansion at constant activation cost. MOHD offers a new perspective for scaling the model, showcasing the potential of hidden dimension sparsity to boost efficiency

Representations from large language models (LLMs) are known to be dominated by a small subset of dimensions with exceedingly high variance. Previous works have argued that although ablating these outlier dimensions in LLM representations hurts downstream performance, outlier dimensions are detrimental to the representational quality of embeddings. In this study, we investigate how fine-tuning impacts outlier dimensions and show that 1) outlier dimensions that occur in pre-training persist in fine-tuned models and 2) a single outlier dimension can complete downstream tasks with a minimal error rate. Our results suggest that outlier dimensions can encode crucial task-specific knowledge and that the value of a representation in a single outlier dimension drives downstream model decisions.

In recent years supervised representation learning has provided state of the art or close to the state of the art results in semantic analysis tasks including ranking and information retrieval. The core idea is to learn how to embed items into a latent space such that they optimize a supervised objective in that latent space. The dimensions of the latent space have no clear semantics, and this reduces the interpretability of the system. For example, in personalization models, it is hard to explain why a particular item is ranked high for a given user profile. We propose a novel model of representation learning called Supervised Explicit Semantic Analysis (SESA) that is trained in a supervised fashion to embed items to a set of dimensions with explicit semantics. The model learns to compare two objects by representing them in this explicit space, where each dimension corresponds to a concept from a knowledge base. This work extends Explicit Semantic Analysis (ESA) with a supervised model for ranking problems. We apply this model to the task of Job-Profile relevance in LinkedIn in which a set of skills defines our explicit dimensions of the space. Every profile and job are encoded to this set of skills their similarity is calculated in this space. We use RNNs to embed text input into this space. In addition to interpretability, our model makes use of the web-scale collaborative skills data that is provided by users for each LinkedIn profile. Our model provides state of the art result while it remains interpretable.

Neural networks transform high-dimensional data into compact, structured representations, often modeled as elements of a lower dimensional latent space. In this paper, we present an alternative interpretation of neural models as dynamical systems acting on the latent manifold. Specifically, we show that autoencoder models implicitly define a latent vector field on the manifold, derived by iteratively applying the encoding-decoding map, without any additional training. We observe that standard training procedures introduce inductive biases that lead to the emergence of attractor points within this vector field. Drawing on this insight, we propose to leverage the vector field as a representation for the network, providing a novel tool to analyze the properties of the model and the data. This representation enables to: (i) analyze the generalization and memorization regimes of neural models, even throughout training; (ii) extract prior knowledge encoded in the network's parameters from the attractors, without requiring any input data; (iii) identify out-of-distribution samples from their trajectories in the vector field. We further validate our approach on vision foundation models, showcasing the applicability and effectiveness of our method in real-world scenarios.

We tackle the problem disentangling the latent space of an autoencoder in order to separate labelled attribute information from other characteristic information. This then allows us to change selected attributes while preserving other information. Our method, matrix subspace projection, is much simpler than previous approaches to latent space factorisation, for example not requiring multiple discriminators or a careful weighting among their loss functions. Furthermore our new model can be applied to autoencoders as a plugin, and works across diverse domains such as images or text. We demonstrate the utility of our method for attribute manipulation in autoencoders trained across varied domains, using both human evaluation and automated methods. The quality of generation of our new model (e.g. reconstruction, conditional generation) is highly competitive to a number of strong baselines.

We develop tools for explicitly constructing categories enriched over generating data and that compose via ordinary scalar and matrix arithmetic arithmetic operations. We characterize meaningful size maps, weightings, and magnitude that reveal features analogous to outliers that these same notions have previously been shown to reveal in the context of metric spaces. Throughout, we provide examples of such "outlier detection" relevant to the analysis of computer programs, neural networks, cyber-physical systems, and networks of communications channels.

Understanding the internal mechanisms of large language models (LLMs) remains a challenging and complex endeavor. Even fundamental questions, such as how fine-tuning affects model behavior, often require extensive empirical evaluation. In this paper, we introduce a novel perspective based on the geometric properties of contextual latent embeddings to study the effects of training and fine-tuning. To that end, we measure the local dimensions of a contextual language model's latent space and analyze their shifts during training and fine-tuning. We show that the local dimensions provide insights into the model's training dynamics and generalization ability. Specifically, the mean of the local dimensions predicts when the model's training capabilities are exhausted, as exemplified in a dialogue state tracking task, overfitting, as demonstrated in an emotion recognition task, and grokking, as illustrated with an arithmetic task. Furthermore, our experiments suggest a practical heuristic: reductions in the mean local dimension tend to accompany and predict subsequent performance gains. Through this exploration, we aim to provide practitioners with a deeper understanding of the implications of fine-tuning on embedding spaces, facilitating informed decisions when configuring models for specific applications. The results of this work contribute to the ongoing discourse on the interpretability, adaptability, and generalizability of LLMs by bridging the gap between intrinsic model mechanisms and geometric properties in the respective embeddings.

Hyperdimensional computing (HD), also known as vector symbolic architectures (VSA), is a framework for computing with distributed representations by exploiting properties of random high-dimensional vector spaces. The commitment of the scientific community to aggregate and disseminate research in this particularly multidisciplinary area has been fundamental for its advancement. Joining these efforts, we present Torchhd, a high-performance open source Python library for HD/VSA. Torchhd seeks to make HD/VSA more accessible and serves as an efficient foundation for further research and application development. The easy-to-use library builds on top of PyTorch and features state-of-the-art HD/VSA functionality, clear documentation, and implementation examples from well-known publications. Comparing publicly available code with their corresponding Torchhd implementation shows that experiments can run up to 100x faster. Torchhd is available at: https://github.com/hyperdimensional-computing/torchhd.

Hyperbolic neural networks have shown great potential for modeling complex data. However, existing hyperbolic networks are not completely hyperbolic, as they encode features in a hyperbolic space yet formalize most of their operations in the tangent space (a Euclidean subspace) at the origin of the hyperbolic space. This hybrid method greatly limits the modeling ability of networks. In this paper, we propose a fully hyperbolic framework to build hyperbolic networks based on the Lorentz model by adapting the Lorentz transformations (including boost and rotation) to formalize essential operations of neural networks. Moreover, we also prove that linear transformation in tangent spaces used by existing hyperbolic networks is a relaxation of the Lorentz rotation and does not include the boost, implicitly limiting the capabilities of existing hyperbolic networks. The experimental results on four NLP tasks show that our method has better performance for building both shallow and deep networks. Our code will be released to facilitate follow-up research.

We perform an average case analysis of the generalization dynamics of large neural networks trained using gradient descent. We study the practically-relevant "high-dimensional" regime where the number of free parameters in the network is on the order of or even larger than the number of examples in the dataset. Using random matrix theory and exact solutions in linear models, we derive the generalization error and training error dynamics of learning and analyze how they depend on the dimensionality of data and signal to noise ratio of the learning problem. We find that the dynamics of gradient descent learning naturally protect against overtraining and overfitting in large networks. Overtraining is worst at intermediate network sizes, when the effective number of free parameters equals the number of samples, and thus can be reduced by making a network smaller or larger. Additionally, in the high-dimensional regime, low generalization error requires starting with small initial weights. We then turn to non-linear neural networks, and show that making networks very large does not harm their generalization performance. On the contrary, it can in fact reduce overtraining, even without early stopping or regularization of any sort. We identify two novel phenomena underlying this behavior in overcomplete models: first, there is a frozen subspace of the weights in which no learning occurs under gradient descent; and second, the statistical properties of the high-dimensional regime yield better-conditioned input correlations which protect against overtraining. We demonstrate that naive application of worst-case theories such as Rademacher complexity are inaccurate in predicting the generalization performance of deep neural networks, and derive an alternative bound which incorporates the frozen subspace and conditioning effects and qualitatively matches the behavior observed in simulation.

Large language models (LLMs) often need to incorporate external knowledge to solve theme-specific problems. Retrieval-augmented generation (RAG) has shown its high promise, empowering LLMs to generate more qualified responses with retrieved external data and knowledge. However, most RAG methods retrieve relevant documents based on either sparse or dense retrieval methods or their combinations, which overlooks the essential, multi-dimensional, and structured semantic information present in documents. This structured information plays a critical role in finding concise yet highly relevant information for domain knowledge-intensive tasks, such as scientific question-answering (QA). In this work, we introduce a multi-dimensional (cube) structure, Hypercube, which can index and allocate documents in a pre-defined multi-dimensional space. Built on the hypercube, we further propose Hypercube-RAG, a novel RAG framework for precise and efficient retrieval. Given a query, Hypercube-RAG first decomposes it based on its entities, phrases, and topics along with pre-defined hypercube dimensions, and then retrieves relevant documents from cubes by aligning these decomposed components with corresponding dimensions. Experiments on three datasets across different domains demonstrate that our method improves response accuracy by 3.7% and retrieval accuracy by 5.3% over the strongest RAG baseline. It also boosts retrieval efficiency (speed) by one or two magnitudes faster than graph-based RAG. Notably, our Hypercube-RAG inherently offers explainability by revealing those underlying dimensions used for retrieval. The code and data are available at https://github.com/JimengShi/Hypercube-RAG.

Video generative models can be regarded as world simulators due to their ability to capture dynamic, continuous changes inherent in real-world environments. These models integrate high-dimensional information across visual, temporal, spatial, and causal dimensions, enabling predictions of subjects in various status. A natural and valuable research direction is to explore whether a fully trained video generative model in high-dimensional space can effectively support lower-dimensional tasks such as controllable image generation. In this work, we propose a paradigm for video-to-image knowledge compression and task adaptation, termed Dimension-Reduction Attack (DRA-Ctrl), which utilizes the strengths of video models, including long-range context modeling and flatten full-attention, to perform various generation tasks. Specially, to address the challenging gap between continuous video frames and discrete image generation, we introduce a mixup-based transition strategy that ensures smooth adaptation. Moreover, we redesign the attention structure with a tailored masking mechanism to better align text prompts with image-level control. Experiments across diverse image generation tasks, such as subject-driven and spatially conditioned generation, show that repurposed video models outperform those trained directly on images. These results highlight the untapped potential of large-scale video generators for broader visual applications. DRA-Ctrl provides new insights into reusing resource-intensive video models and lays foundation for future unified generative models across visual modalities. The project page is https://dra-ctrl-2025.github.io/DRA-Ctrl/.

We consider the problem of simultaneously clustering and learning a linear representation of data lying close to a union of low-dimensional manifolds, a fundamental task in machine learning and computer vision. When the manifolds are assumed to be linear subspaces, this reduces to the classical problem of subspace clustering, which has been studied extensively over the past two decades. Unfortunately, many real-world datasets such as natural images can not be well approximated by linear subspaces. On the other hand, numerous works have attempted to learn an appropriate transformation of the data, such that data is mapped from a union of general non-linear manifolds to a union of linear subspaces (with points from the same manifold being mapped to the same subspace). However, many existing works have limitations such as assuming knowledge of the membership of samples to clusters, requiring high sampling density, or being shown theoretically to learn trivial representations. In this paper, we propose to optimize the Maximal Coding Rate Reduction metric with respect to both the data representation and a novel doubly stochastic cluster membership, inspired by state-of-the-art subspace clustering results. We give a parameterization of such a representation and membership, allowing efficient mini-batching and one-shot initialization. Experiments on CIFAR-10, -20, -100, and TinyImageNet-200 datasets show that the proposed method is much more accurate and scalable than state-of-the-art deep clustering methods, and further learns a latent linear representation of the data.

We explore the consequences of multi-trace deformations in applications of gauge-gravity duality to condensed matter physics. We find that they introduce a powerful new "knob" that can implement spontaneous symmetry breaking, and can be used to construct a new type of holographic superconductor. This knob can be tuned to drive the critical temperature to zero, leading to a new quantum critical point. We calculate nontrivial critical exponents, and show that fluctuations of the order parameter are `locally' quantum critical in the disordered phase. Most notably the dynamical critical exponent is determined by the dimension of an operator at the critical point. We argue that the results are robust against quantum corrections and discuss various generalizations.

Ridgelet transform has been a fundamental mathematical tool in the theoretical studies of neural networks. However, the practical applicability of ridgelet transform to conducting learning tasks was limited since its numerical implementation by conventional classical computation requires an exponential runtime exp(O(D)) as data dimension D increases. To address this problem, we develop a quantum ridgelet transform (QRT), which implements the ridgelet transform of a quantum state within a linear runtime O(D) of quantum computation. As an application, we also show that one can use QRT as a fundamental subroutine for quantum machine learning (QML) to efficiently find a sparse trainable subnetwork of large shallow wide neural networks without conducting large-scale optimization of the original network. This application discovers an efficient way in this regime to demonstrate the lottery ticket hypothesis on finding such a sparse trainable neural network. These results open an avenue of QML for accelerating learning tasks with commonly used classical neural networks.

Neural networks often pack many unrelated concepts into a single neuron - a puzzling phenomenon known as 'polysemanticity' which makes interpretability much more challenging. This paper provides a toy model where polysemanticity can be fully understood, arising as a result of models storing additional sparse features in "superposition." We demonstrate the existence of a phase change, a surprising connection to the geometry of uniform polytopes, and evidence of a link to adversarial examples. We also discuss potential implications for mechanistic interpretability.

Recent empirical studies have demonstrated that diffusion models can effectively learn the image distribution and generate new samples. Remarkably, these models can achieve this even with a small number of training samples despite a large image dimension, circumventing the curse of dimensionality. In this work, we provide theoretical insights into this phenomenon by leveraging key empirical observations: (i) the low intrinsic dimensionality of image data, (ii) a union of manifold structure of image data, and (iii) the low-rank property of the denoising autoencoder in trained diffusion models. These observations motivate us to assume the underlying data distribution of image data as a mixture of low-rank Gaussians and to parameterize the denoising autoencoder as a low-rank model according to the score function of the assumed distribution. With these setups, we rigorously show that optimizing the training loss of diffusion models is equivalent to solving the canonical subspace clustering problem over the training samples. Based on this equivalence, we further show that the minimal number of samples required to learn the underlying distribution scales linearly with the intrinsic dimensions under the above data and model assumptions. This insight sheds light on why diffusion models can break the curse of dimensionality and exhibit the phase transition in learning distributions. Moreover, we empirically establish a correspondence between the subspaces and the semantic representations of image data, facilitating image editing. We validate these results with corroborated experimental results on both simulated distributions and image datasets.

One-hot vectors, a common method for representing discrete/categorical data, in machine learning are widely used because of their simplicity and intuitiveness. However, one-hot vectors suffer from a linear increase in dimensionality, posing computational and memory challenges, especially when dealing with datasets containing numerous categories. In this paper, we focus on tabular data generation, and reveal the multinomial diffusion faces the mode collapse phenomenon when the cardinality is high. Moreover, due to the limitations of one-hot vectors, the training phase takes time longer in such a situation. To address these issues, we propose Residual Bit Vectors (ResBit), a technique for densely representing categorical data. ResBit is an extension of analog bits and overcomes limitations of analog bits when applied to tabular data generation. Our experiments demonstrate that ResBit not only accelerates training but also maintains performance when compared with the situations before applying ResBit. Furthermore, our results indicate that many existing methods struggle with high-cardinality data, underscoring the need for lower-dimensional representations, such as ResBit and latent vectors.

The Koopman operator provides a powerful framework for modeling dynamical systems and has attracted growing interest from the machine learning community. However, its infinite-dimensional nature makes identifying suitable finite-dimensional subspaces challenging, especially for deep architectures. We argue that these difficulties come from suboptimal representation learning, where latent variables fail to balance expressivity and simplicity. This tension is closely related to the information bottleneck (IB) dilemma: constructing compressed representations that are both compact and predictive. Rethinking Koopman learning through this lens, we demonstrate that latent mutual information promotes simplicity, yet an overemphasis on simplicity may cause latent space to collapse onto a few dominant modes. In contrast, expressiveness is sustained by the von Neumann entropy, which prevents such collapse and encourages mode diversity. This insight leads us to propose an information-theoretic Lagrangian formulation that explicitly balances this tradeoff. Furthermore, we propose a new algorithm based on the Lagrangian formulation that encourages both simplicity and expressiveness, leading to a stable and interpretable Koopman representation. Beyond quantitative evaluations, we further visualize the learned manifolds under our representations, observing empirical results consistent with our theoretical predictions. Finally, we validate our approach across a diverse range of dynamical systems, demonstrating improved performance over existing Koopman learning methods. The implementation is publicly available at https://github.com/Wenxuan52/InformationKoopman.

Autoregressive models have achieved impressive results over a wide range of domains in terms of generation quality and downstream task performance. In the continuous domain, a key factor behind this success is the usage of quantized latent spaces (e.g., obtained via VQ-VAE autoencoders), which allow for dimensionality reduction and faster inference times. However, using existing pre-trained models to perform new non-trivial tasks is difficult since it requires additional fine-tuning or extensive training to elicit prompting. This paper introduces LASS as a way to perform vector-quantized Latent Autoregressive Source Separation (i.e., de-mixing an input signal into its constituent sources) without requiring additional gradient-based optimization or modifications of existing models. Our separation method relies on the Bayesian formulation in which the autoregressive models are the priors, and a discrete (non-parametric) likelihood function is constructed by performing frequency counts over latent sums of addend tokens. We test our method on images and audio with several sampling strategies (e.g., ancestral, beam search) showing competitive results with existing approaches in terms of separation quality while offering at the same time significant speedups in terms of inference time and scalability to higher dimensional data.

Shape generation is the practice of producing 3D shapes as various representations for 3D content creation. Previous studies on 3D shape generation have focused on shape quality and structure, without or less considering the importance of semantic information. Consequently, such generative models often fail to preserve the semantic consistency of shape structure or enable manipulation of the semantic attributes of shapes during generation. In this paper, we proposed a novel semantic generative model named 3D Semantic Subspace Traverser that utilizes semantic attributes for category-specific 3D shape generation and editing. Our method utilizes implicit functions as the 3D shape representation and combines a novel latent-space GAN with a linear subspace model to discover semantic dimensions in the local latent space of 3D shapes. Each dimension of the subspace corresponds to a particular semantic attribute, and we can edit the attributes of generated shapes by traversing the coefficients of those dimensions. Experimental results demonstrate that our method can produce plausible shapes with complex structures and enable the editing of semantic attributes. The code and trained models are available at https://github.com/TrepangCat/3D_Semantic_Subspace_Traverser

Neural collapse (NC) is a phenomenon observed in classification tasks where top-layer representations collapse into their class means, which become equinorm, equiangular and aligned with the classifiers. These behaviors -- associated with generalization and robustness -- would manifest under specific conditions: models are trained towards zero loss, with noise-free labels belonging to balanced classes, which do not outnumber the model's hidden dimension. Recent studies have explored NC in the absence of one or more of these conditions to extend and capitalize on the associated benefits of ideal geometries. Language modeling presents a curious frontier, as training by token prediction constitutes a classification task where none of the conditions exist: the vocabulary is imbalanced and exceeds the embedding dimension; different tokens might correspond to similar contextual embeddings; and large language models (LLMs) in particular are typically only trained for a few epochs. This paper empirically investigates the impact of scaling the architectures and training of causal language models (CLMs) on their progression towards NC. We find that NC properties that develop with scaling are linked to generalization. Moreover, there is evidence of some relationship between NC and generalization independent of scale. Our work therefore underscores the generality of NC as it extends to the novel and more challenging setting of language modeling. Downstream, we seek to inspire further research on the phenomenon to deepen our understanding of LLMs -- and neural networks at large -- and improve existing architectures based on NC-related properties.

Hyperbolic geometry is gaining traction in machine learning for its effectiveness at capturing hierarchical structures in real-world data. Hyperbolic spaces, where neighborhoods grow exponentially, offer substantial advantages and consistently deliver state-of-the-art results across diverse applications. However, hyperbolic classifiers often grapple with computational challenges. Methods reliant on Riemannian optimization frequently exhibit sluggishness, stemming from the increased computational demands of operations on Riemannian manifolds. In response to these challenges, we present hyperDT, a novel extension of decision tree algorithms into hyperbolic space. Crucially, hyperDT eliminates the need for computationally intensive Riemannian optimization, numerically unstable exponential and logarithmic maps, or pairwise comparisons between points by leveraging inner products to adapt Euclidean decision tree algorithms to hyperbolic space. Our approach is conceptually straightforward and maintains constant-time decision complexity while mitigating the scalability issues inherent in high-dimensional Euclidean spaces. Building upon hyperDT we introduce hyperRF, a hyperbolic random forest model. Extensive benchmarking across diverse datasets underscores the superior performance of these models, providing a swift, precise, accurate, and user-friendly toolkit for hyperbolic data analysis.

The strong lottery ticket hypothesis (SLTH) conjectures that high-performing subnetworks, called strong lottery tickets (SLTs), are hidden in randomly initialized neural networks. Although recent theoretical studies have established the SLTH across various neural architectures, the SLTH for transformer architectures still lacks theoretical understanding. In particular, the current theory of the SLTH does not yet account for the multi-head attention (MHA) mechanism, a core component of transformers. To address this gap, we introduce a theoretical analysis of the existence of SLTs within MHAs. We prove that, if a randomly initialized MHA of H heads and input dimension d has the hidden dimension O(dlog(Hd^{3/2})) for the key and value, it contains an SLT that approximates an arbitrary MHA with the same input dimension with high probability. Furthermore, by leveraging this theory for MHAs, we extend the SLTH to transformers without normalization layers. We empirically validate our theoretical findings, demonstrating that the approximation error between the SLT within a source model (MHA and transformer) and an approximate target counterpart decreases exponentially by increasing the hidden dimension of the source model.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Latent variable generative models have emerged as powerful tools for generative tasks including image and video synthesis. These models are enabled by pretrained autoencoders that map high resolution data into a compressed lower dimensional latent space, where the generative models can subsequently be developed while requiring fewer computational resources. Despite their effectiveness, the direct application of latent variable models to higher dimensional domains such as videos continues to pose challenges for efficient training and inference. In this paper, we propose an autoencoder that projects volumetric data onto a four-plane factorized latent space that grows sublinearly with the input size, making it ideal for higher dimensional data like videos. The design of our factorized model supports straightforward adoption in a number of conditional generation tasks with latent diffusion models (LDMs), such as class-conditional generation, frame prediction, and video interpolation. Our results show that the proposed four-plane latent space retains a rich representation needed for high-fidelity reconstructions despite the heavy compression, while simultaneously enabling LDMs to operate with significant improvements in speed and memory.

The measure of a machine learning algorithm is the difficulty of the tasks it can perform, and sufficiently difficult tasks are critical drivers of strong machine learning models. However, quantifying the generalization difficulty of machine learning benchmarks has remained challenging. We propose what is to our knowledge the first model-agnostic measure of the inherent generalization difficulty of tasks. Our inductive bias complexity measure quantifies the total information required to generalize well on a task minus the information provided by the data. It does so by measuring the fractional volume occupied by hypotheses that generalize on a task given that they fit the training data. It scales exponentially with the intrinsic dimensionality of the space over which the model must generalize but only polynomially in resolution per dimension, showing that tasks which require generalizing over many dimensions are drastically more difficult than tasks involving more detail in fewer dimensions. Our measure can be applied to compute and compare supervised learning, reinforcement learning and meta-learning generalization difficulties against each other. We show that applied empirically, it formally quantifies intuitively expected trends, e.g. that in terms of required inductive bias, MNIST < CIFAR10 < Imagenet and fully observable Markov decision processes (MDPs) < partially observable MDPs. Further, we show that classification of complex images < few-shot meta-learning with simple images. Our measure provides a quantitative metric to guide the construction of more complex tasks requiring greater inductive bias, and thereby encourages the development of more sophisticated architectures and learning algorithms with more powerful generalization capabilities.

Understanding geometric properties of natural language processing models' latent spaces allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. In this work, we define data spread and demonstrate that the commonly used measures of data spread, Average Cosine Similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across models. We propose and examine eight alternative measures of data spread, all but one of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.

Vector space embedding models like word2vec, GloVe, fastText, and ELMo are extremely popular representations in natural language processing (NLP) applications. We present Magnitude, a fast, lightweight tool for utilizing and processing embeddings. Magnitude is an open source Python package with a compact vector storage file format that allows for efficient manipulation of huge numbers of embeddings. Magnitude performs common operations up to 60 to 6,000 times faster than Gensim. Magnitude introduces several novel features for improved robustness like out-of-vocabulary lookups.

Embeddings have become a pivotal means to represent complex, multi-faceted information about entities, concepts, and relationships in a condensed and useful format. Nevertheless, they often preclude direct interpretation. While downstream tasks make use of these compressed representations, meaningful interpretation usually requires visualization using dimensionality reduction or specialized machine learning interpretability methods. This paper addresses the challenge of making such embeddings more interpretable and broadly useful, by employing Large Language Models (LLMs) to directly interact with embeddings -- transforming abstract vectors into understandable narratives. By injecting embeddings into LLMs, we enable querying and exploration of complex embedding data. We demonstrate our approach on a variety of diverse tasks, including: enhancing concept activation vectors (CAVs), communicating novel embedded entities, and decoding user preferences in recommender systems. Our work couples the immense information potential of embeddings with the interpretative power of LLMs.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

In this work we demonstrate that significant gains in performance and data efficiency can be achieved in High Energy Physics (HEP) by moving beyond the standard paradigm of sequential optimization or reconstruction and analysis components. We conceptually connect HEP reconstruction and analysis to modern machine learning workflows such as pretraining, finetuning, domain adaptation and high-dimensional embedding spaces and quantify the gains in the example usecase of searches of heavy resonances decaying via an intermediate di-Higgs system to four b-jets.

We introduce the first model-stealing attack that extracts precise, nontrivial information from black-box production language models like OpenAI's ChatGPT or Google's PaLM-2. Specifically, our attack recovers the embedding projection layer (up to symmetries) of a transformer model, given typical API access. For under \20 USD, our attack extracts the entire projection matrix of OpenAI's Ada and Babbage language models. We thereby confirm, for the first time, that these black-box models have a hidden dimension of 1024 and 2048, respectively. We also recover the exact hidden dimension size of the gpt-3.5-turbo model, and estimate it would cost under 2,000 in queries to recover the entire projection matrix. We conclude with potential defenses and mitigations, and discuss the implications of possible future work that could extend our attack.

State-of-the-art deep learning models have a parameter count that reaches into the billions. Training, storing and transferring such models is energy and time consuming, thus costly. A big part of these costs is caused by training the network. Model compression lowers storage and transfer costs, and can further make training more efficient by decreasing the number of computations in the forward and/or backward pass. Thus, compressing networks also at training time while maintaining a high performance is an important research topic. This work is a survey on methods which reduce the number of trained weights in deep learning models throughout the training. Most of the introduced methods set network parameters to zero which is called pruning. The presented pruning approaches are categorized into pruning at initialization, lottery tickets and dynamic sparse training. Moreover, we discuss methods that freeze parts of a network at its random initialization. By freezing weights, the number of trainable parameters is shrunken which reduces gradient computations and the dimensionality of the model's optimization space. In this survey we first propose dimensionality reduced training as an underlying mathematical model that covers pruning and freezing during training. Afterwards, we present and discuss different dimensionality reduced training methods.

Auto-regressive models have achieved impressive results in 2D image generation by modeling joint distributions in grid space. In this paper, we extend auto-regressive models to 3D domains, and seek a stronger ability of 3D shape generation by improving auto-regressive models at capacity and scalability simultaneously. Firstly, we leverage an ensemble of publicly available 3D datasets to facilitate the training of large-scale models. It consists of a comprehensive collection of approximately 900,000 objects, with multiple properties of meshes, points, voxels, rendered images, and text captions. This diverse labeled dataset, termed Objaverse-Mix, empowers our model to learn from a wide range of object variations. However, directly applying 3D auto-regression encounters critical challenges of high computational demands on volumetric grids and ambiguous auto-regressive order along grid dimensions, resulting in inferior quality of 3D shapes. To this end, we then present a novel framework Argus3D in terms of capacity. Concretely, our approach introduces discrete representation learning based on a latent vector instead of volumetric grids, which not only reduces computational costs but also preserves essential geometric details by learning the joint distributions in a more tractable order. The capacity of conditional generation can thus be realized by simply concatenating various conditioning inputs to the latent vector, such as point clouds, categories, images, and texts. In addition, thanks to the simplicity of our model architecture, we naturally scale up our approach to a larger model with an impressive 3.6 billion parameters, further enhancing the quality of versatile 3D generation. Extensive experiments on four generation tasks demonstrate that Argus3D can synthesize diverse and faithful shapes across multiple categories, achieving remarkable performance.

In this paper, we introduce DimensionX, a framework designed to generate photorealistic 3D and 4D scenes from just a single image with video diffusion. Our approach begins with the insight that both the spatial structure of a 3D scene and the temporal evolution of a 4D scene can be effectively represented through sequences of video frames. While recent video diffusion models have shown remarkable success in producing vivid visuals, they face limitations in directly recovering 3D/4D scenes due to limited spatial and temporal controllability during generation. To overcome this, we propose ST-Director, which decouples spatial and temporal factors in video diffusion by learning dimension-aware LoRAs from dimension-variant data. This controllable video diffusion approach enables precise manipulation of spatial structure and temporal dynamics, allowing us to reconstruct both 3D and 4D representations from sequential frames with the combination of spatial and temporal dimensions. Additionally, to bridge the gap between generated videos and real-world scenes, we introduce a trajectory-aware mechanism for 3D generation and an identity-preserving denoising strategy for 4D generation. Extensive experiments on various real-world and synthetic datasets demonstrate that DimensionX achieves superior results in controllable video generation, as well as in 3D and 4D scene generation, compared with previous methods.

Despite the great success of Transformer networks in various applications such as natural language processing and computer vision, their theoretical aspects are not well understood. In this paper, we study the approximation and estimation ability of Transformers as sequence-to-sequence functions with infinite dimensional inputs. Although inputs and outputs are both infinite dimensional, we show that when the target function has anisotropic smoothness, Transformers can avoid the curse of dimensionality due to their feature extraction ability and parameter sharing property. In addition, we show that even if the smoothness changes depending on each input, Transformers can estimate the importance of features for each input and extract important features dynamically. Then, we proved that Transformers achieve similar convergence rate as in the case of the fixed smoothness. Our theoretical results support the practical success of Transformers for high dimensional data.

Large language models (LLMs) have achieved remarkable success and demonstrated superior performance across various tasks, including natural language processing (NLP), weather forecasting, biological protein folding, text generation, and solving mathematical problems. However, many real-world data exhibit highly non-Euclidean latent hierarchical anatomy, such as protein networks, transportation networks, financial networks, brain networks, and linguistic structures or syntactic trees in natural languages. Effectively learning intrinsic semantic entailment and hierarchical relationships from these raw, unstructured input data using LLMs remains an underexplored area. Due to its effectiveness in modeling tree-like hierarchical structures, hyperbolic geometry -- a non-Euclidean space -- has rapidly gained popularity as an expressive latent representation space for complex data modeling across domains such as graphs, images, languages, and multi-modal data. Here, we provide a comprehensive and contextual exposition of recent advancements in LLMs that leverage hyperbolic geometry as a representation space to enhance semantic representation learning and multi-scale reasoning. Specifically, the paper presents a taxonomy of the principal techniques of Hyperbolic LLMs (HypLLMs) in terms of four main categories: (1) hyperbolic LLMs through exp/log maps; (2) hyperbolic fine-tuned models; (3) fully hyperbolic LLMs, and (4) hyperbolic state-space models. We also explore crucial potential applications and outline future research directions. A repository of key papers, models, datasets, and code implementations is available at https://github.com/sarangp2402/Hyperbolic-LLM-Models/tree/main.

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful representations learned from datasets to speed up the formulation of novel hypotheses with the potential to impact material discovery broadly. We present the Generative Toolkit for Scientific Discovery (GT4SD). This extensible open-source library enables scientists, developers, and researchers to train and use state-of-the-art generative models to accelerate scientific discovery focused on material design.

Large pre-trained transformers are show-stealer in modern-day deep learning, and it becomes crucial to comprehend the parsimonious patterns that exist within them as they grow in scale. With exploding parameter counts, Lottery Ticket Hypothesis (LTH) and its variants, have lost their pragmatism in sparsifying them due to high computation and memory bottleneck of repetitive train-prune-retrain routine of iterative magnitude pruning (IMP) which worsens with increasing model size. This paper comprehensively studies induced sparse patterns across multiple large pre-trained vision and language transformers. We propose the existence of -- essential sparsity defined with a sharp dropping point beyond which the performance declines much faster w.r.t the rise of sparsity level, when we directly remove weights with the smallest magnitudes in one-shot without re-training. We also find essential sparsity to hold valid for N:M sparsity patterns as well as on modern-scale large language models (Vicuna-7B). We also present an intriguing emerging phenomenon of abrupt sparsification during the pre-training of BERT, i.e., BERT suddenly becomes heavily sparse in pre-training after certain iterations. Moreover, our observations also indicate a counter-intuitive finding that BERT trained with a larger amount of pre-training data tends to have a better ability to condense knowledge in comparatively relatively fewer parameters. Lastly, we investigate the effect of the pre-training loss on essential sparsity and discover that self-supervised learning (SSL) objectives trigger stronger emergent sparsification properties than supervised learning (SL). Our codes are available at https://github.com/VITA-Group/essential_sparsity.

For a language model (LM) to faithfully model human language, it must compress vast, potentially infinite information into relatively few dimensions. We propose analyzing compression in (pre-trained) LMs from two points of view: geometric and information-theoretic. We demonstrate that the two views are highly correlated, such that the intrinsic geometric dimension of linguistic data predicts their coding length under the LM. We then show that, in turn, high compression of a linguistic dataset predicts rapid adaptation to that dataset, confirming that being able to compress linguistic information is an important part of successful LM performance. As a practical byproduct of our analysis, we evaluate a battery of intrinsic dimension estimators for the first time on linguistic data, showing that only some encapsulate the relationship between information-theoretic compression, geometric compression, and ease-of-adaptation.

Detector simulations are an exciting application of modern generative networks. Their sparse high-dimensional data combined with the required precision poses a serious challenge. We show how combining Conditional Flow Matching with transformer elements allows us to simulate the detector phase space reliably. Namely, we use an autoregressive transformer to simulate the energy of each layer, and a vision transformer for the high-dimensional voxel distributions. We show how dimension reduction via latent diffusion allows us to train more efficiently and how diffusion networks can be evaluated faster with bespoke solvers. We showcase our framework, CaloDREAM, on datasets 2 and 3 of the CaloChallenge.

We adapt previous research on category theory and topological unsupervised learning to develop a functorial perspective on manifold learning, also known as nonlinear dimensionality reduction. We first characterize manifold learning algorithms as functors that map pseudometric spaces to optimization objectives and that factor through hierarchical clustering functors. We then use this characterization to prove refinement bounds on manifold learning loss functions and construct a hierarchy of manifold learning algorithms based on their equivariants. We express several popular manifold learning algorithms as functors at different levels of this hierarchy, including Metric Multidimensional Scaling, IsoMap, and UMAP. Next, we use interleaving distance to study the stability of a broad class of manifold learning algorithms. We present bounds on how closely the embeddings these algorithms produce from noisy data approximate the embeddings they would learn from noiseless data. Finally, we use our framework to derive a set of novel manifold learning algorithms, which we experimentally demonstrate are competitive with the state of the art.

Many deep generative models are defined as a push-forward of a Gaussian measure by a continuous generator, such as Generative Adversarial Networks (GANs) or Variational Auto-Encoders (VAEs). This work explores the latent space of such deep generative models. A key issue with these models is their tendency to output samples outside of the support of the target distribution when learning disconnected distributions. We investigate the relationship between the performance of these models and the geometry of their latent space. Building on recent developments in geometric measure theory, we prove a sufficient condition for optimality in the case where the dimension of the latent space is larger than the number of modes. Through experiments on GANs, we demonstrate the validity of our theoretical results and gain new insights into the latent space geometry of these models. Additionally, we propose a truncation method that enforces a simplicial cluster structure in the latent space and improves the performance of GANs.

Deep residual architectures, such as ResNet and the Transformer, have enabled models of unprecedented depth, yet a formal understanding of why depth is so effective remains an open question. A popular intuition, following Veit et al. (2016), is that these residual networks behave like ensembles of many shallower models. Our key finding is an explicit analytical formula that verifies this ensemble perspective, proving that increasing network depth is mathematically equivalent to expanding the size of this implicit ensemble. Furthermore, our expansion reveals a hierarchical ensemble structure in which the combinatorial growth of computation paths leads to an explosion in the output signal, explaining the historical necessity of normalization layers in training deep models. This insight offers a first principles explanation for the historical dependence on normalization layers and sheds new light on a family of successful normalization-free techniques like SkipInit and Fixup. However, while these previous approaches infer scaling factors through optimizer analysis or a heuristic analogy to Batch Normalization, our work offers the first explanation derived directly from the network's inherent functional structure. Specifically, our Residual Expansion Theorem reveals that scaling each residual module provides a principled solution to taming the combinatorial explosion inherent to these architectures. We further show that this scaling acts as a capacity controls that also implicitly regularizes the model's complexity.

Making statements about the performance of trained models on tasks involving new data is one of the primary goals of machine learning, i.e., to understand the generalization power of a model. Various capacity measures try to capture this ability, but usually fall short in explaining important characteristics of models that we observe in practice. In this study, we propose the local effective dimension as a capacity measure which seems to correlate well with generalization error on standard data sets. Importantly, we prove that the local effective dimension bounds the generalization error and discuss the aptness of this capacity measure for machine learning models.

Modern deep neural networks have achieved impressive performance on tasks from image classification to natural language processing. Surprisingly, these complex systems with massive amounts of parameters exhibit the same structural properties in their last-layer features and classifiers across canonical datasets when training until convergence. In particular, it has been observed that the last-layer features collapse to their class-means, and those class-means are the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is known as Neural Collapse (NC). Recent papers have theoretically shown that NC emerges in the global minimizers of training problems with the simplified "unconstrained feature model". In this context, we take a step further and prove the NC occurrences in deep linear networks for the popular mean squared error (MSE) and cross entropy (CE) losses, showing that global solutions exhibit NC properties across the linear layers. Furthermore, we extend our study to imbalanced data for MSE loss and present the first geometric analysis of NC under bias-free setting. Our results demonstrate the convergence of the last-layer features and classifiers to a geometry consisting of orthogonal vectors, whose lengths depend on the amount of data in their corresponding classes. Finally, we empirically validate our theoretical analyses on synthetic and practical network architectures with both balanced and imbalanced scenarios.

Contrastive learning, a prominent approach to representation learning, traditionally assumes positive pairs are closely related samples (the same image or class) and negative pairs are distinct samples. We challenge this assumption by proposing to learn from arbitrary pairs, allowing any pair of samples to be positive within our framework.The primary challenge of the proposed approach lies in applying contrastive learning to disparate pairs which are semantically distant. Motivated by the discovery that SimCLR can separate given arbitrary pairs (e.g., garter snake and table lamp) in a subspace, we propose a feature filter in the condition of class pairs that creates the requisite subspaces by gate vectors selectively activating or deactivating dimensions. This filter can be optimized through gradient descent within a conventional contrastive learning mechanism. We present Hydra, a universal contrastive learning framework for visual representations that extends conventional contrastive learning to accommodate arbitrary pairs. Our approach is validated using IN1K, where 1K diverse classes compose 500,500 pairs, most of them being distinct. Surprisingly, Hydra achieves superior performance in this challenging setting. Additional benefits include the prevention of dimensional collapse and the discovery of class relationships. Our work highlights the value of learning common features of arbitrary pairs and potentially broadens the applicability of contrastive learning techniques on the sample pairs with weak relationships.

Metric space magnitude, an active subject of research in algebraic topology, originally arose in the context of biology, where it was used to represent the effective number of distinct species in an environment. In a more general setting, the magnitude of a metric space is a real number that aims to quantify the effective number of distinct points in the space. The contribution of each point to a metric space's global magnitude, which is encoded by the {\em weighting vector}, captures much of the underlying geometry of the original metric space. Surprisingly, when the metric space is Euclidean, the weighting vector also serves as an effective tool for boundary detection. This allows the weighting vector to serve as the foundation of novel algorithms for classic machine learning tasks such as classification, outlier detection and active learning. We demonstrate, using experiments and comparisons on classic benchmark datasets, the promise of the proposed magnitude and weighting vector-based approaches.

Modern retrieval system often requires recomputing the representation of every piece of data in the gallery when updating to a better representation model. This process is known as backfilling and can be especially costly in the real world where the gallery often contains billions of samples. Recently, researchers have proposed the idea of Backward Compatible Training (BCT) where the new representation model can be trained with an auxiliary loss to make it backward compatible with the old representation. In this way, the new representation can be directly compared with the old representation, in principle avoiding the need for any backfilling. However, followup work shows that there is an inherent tradeoff where a backward compatible representation model cannot simultaneously maintain the performance of the new model itself. This paper reports our ``not-so-surprising'' finding that adding extra dimensions to the representation can help here. However, we also found that naively increasing the dimension of the representation did not work. To deal with this, we propose Backward-compatible Training with a novel Basis Transformation (BT^2). A basis transformation (BT) is basically a learnable set of parameters that applies an orthonormal transformation. Such a transformation possesses an important property whereby the original information contained in its input is retained in its output. We show in this paper how a BT can be utilized to add only the necessary amount of additional dimensions. We empirically verify the advantage of BT^2 over other state-of-the-art methods in a wide range of settings. We then further extend BT^2 to other challenging yet more practical settings, including significant change in model architecture (CNN to Transformers), modality change, and even a series of updates in the model architecture mimicking the evolution of deep learning models.

The study conducted by Shumailov et al. (2024) demonstrates that repeatedly training a generative model on synthetic data leads to model collapse. This finding has generated considerable interest and debate, particularly given that current models have nearly exhausted the available data. In this work, we investigate the effects of fitting a distribution (through Kernel Density Estimation, or KDE) or a model to the data, followed by repeated sampling from it. Our objective is to develop a theoretical understanding of the phenomenon observed by Shumailov et al. (2024). Our results indicate that the outcomes reported are a statistical phenomenon and may be unavoidable.

Non-linear manifold learning enables high-dimensional data analysis, but requires out-of-sample-extension methods to process new data points. In this paper, we propose a manifold learning algorithm based on deep learning to create an encoder, which maps a high-dimensional dataset and its low-dimensional embedding, and a decoder, which takes the embedded data back to the high-dimensional space. Stacking the encoder and decoder together constructs an autoencoder, which we term a diffusion net, that performs out-of-sample-extension as well as outlier detection. We introduce new neural net constraints for the encoder, which preserves the local geometry of the points, and we prove rates of convergence for the encoder. Also, our approach is efficient in both computational complexity and memory requirements, as opposed to previous methods that require storage of all training points in both the high-dimensional and the low-dimensional spaces to calculate the out-of-sample-extension and the pre-image.

Metric space magnitude, an active field of research in algebraic topology, is a scalar quantity that summarizes the effective number of distinct points that live in a general metric space. The {\em weighting vector} is a closely-related concept that captures, in a nontrivial way, much of the underlying geometry of the original metric space. Recent work has demonstrated that when the metric space is Euclidean, the weighting vector serves as an effective tool for boundary detection. We recast this result and show the weighting vector may be viewed as a solution to a kernelized SVM. As one consequence, we apply this new insight to the task of outlier detection, and we demonstrate performance that is competitive or exceeds performance of state-of-the-art techniques on benchmark data sets. Under mild assumptions, we show the weighting vector, which has computational cost of matrix inversion, can be efficiently approximated in linear time. We show how nearest neighbor methods can approximate solutions to the minimization problems defined by SVMs.

Recent studies have drawn attention to the untapped potential of the "star operation" (element-wise multiplication) in network design. While intuitive explanations abound, the foundational rationale behind its application remains largely unexplored. Our study attempts to reveal the star operation's ability to map inputs into high-dimensional, non-linear feature spaces -- akin to kernel tricks -- without widening the network. We further introduce StarNet, a simple yet powerful prototype, demonstrating impressive performance and low latency under compact network structure and efficient budget. Like stars in the sky, the star operation appears unremarkable but holds a vast universe of potential. Our work encourages further exploration across tasks, with codes available at https://github.com/ma-xu/Rewrite-the-Stars.

This paper presents X3D, a family of efficient video networks that progressively expand a tiny 2D image classification architecture along multiple network axes, in space, time, width and depth. Inspired by feature selection methods in machine learning, a simple stepwise network expansion approach is employed that expands a single axis in each step, such that good accuracy to complexity trade-off is achieved. To expand X3D to a specific target complexity, we perform progressive forward expansion followed by backward contraction. X3D achieves state-of-the-art performance while requiring 4.8x and 5.5x fewer multiply-adds and parameters for similar accuracy as previous work. Our most surprising finding is that networks with high spatiotemporal resolution can perform well, while being extremely light in terms of network width and parameters. We report competitive accuracy at unprecedented efficiency on video classification and detection benchmarks. Code will be available at: https://github.com/facebookresearch/SlowFast

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

The magnitude of a finite metric space has recently emerged as a novel invariant quantity, allowing to measure the effective size of a metric space. Despite encouraging first results demonstrating the descriptive abilities of the magnitude, such as being able to detect the boundary of a metric space, the potential use cases of magnitude remain under-explored. In this work, we investigate the properties of the magnitude on images, an important data modality in many machine learning applications. By endowing each individual images with its own metric space, we are able to define the concept of magnitude on images and analyse the individual contribution of each pixel with the magnitude vector. In particular, we theoretically show that the previously known properties of boundary detection translate to edge detection abilities in images. Furthermore, we demonstrate practical use cases of magnitude for machine learning applications and propose a novel magnitude model that consists of a computationally efficient magnitude computation and a learnable metric. By doing so, we address the computational hurdle that used to make magnitude impractical for many applications and open the way for the adoption of magnitude in machine learning research.

Time series anomaly detection forms a very crucial area in several domains but poses substantial challenges. Due to time series data possessing seasonality, trends, noise, and evolving patterns (concept drift), it becomes very difficult to set a general notion of what constitutes normal behavior. Anomalies themselves could be varied, ranging from a single outlier to contextual or collective anomalies, and are normally very rare; hence, the dataset is largely imbalanced. Additional layers of complexities arise due to the problems of increased dimensionality of modern time series, real-time detection criteria, setting up appropriate detection thresholds, and arriving at results that are interpretable. To embrace these multifaceted challenges, very strong, flexible, and interpretable approaches are required. This paper presents THEMIS, a new framework for time series anomaly detection that exploits pretrained knowledge from foundation models. THEMIS extracts embeddings from the encoder of the Chronos time series foundation model and applies outlier detection techniques like Local Outlier Factor and Spectral Decomposition on the self-similarity matrix, to spot anomalies in the data. Our experiments show that this modular method achieves SOTA results on the MSL dataset and performs quite competitively on the SMAP and SWAT^* datasets. Notably, THEMIS exceeds models trained specifically for anomaly detection, presenting hyperparameter robustness and interpretability by default. This paper advocates for pretrained representations from foundation models for performing efficient and adaptable anomaly detection for time series data.

There is a recently discovered and intriguing phenomenon called Neural Collapse: at the terminal phase of training a deep neural network for classification, the within-class penultimate feature means and the associated classifier vectors of all flat classes collapse to the vertices of a simplex Equiangular Tight Frame (ETF). Recent work has tried to exploit this phenomenon by fixing the related classifier weights to a pre-computed ETF to induce neural collapse and maximize the separation of the learned features when training with imbalanced data. In this work, we propose to fix the linear classifier of a deep neural network to a Hierarchy-Aware Frame (HAFrame), instead of an ETF, and use a cosine similarity-based auxiliary loss to learn hierarchy-aware penultimate features that collapse to the HAFrame. We demonstrate that our approach reduces the mistake severity of the model's predictions while maintaining its top-1 accuracy on several datasets of varying scales with hierarchies of heights ranging from 3 to 12. Code: https://github.com/ltong1130ztr/HAFrame

In recent years, the demand for 3D content has grown exponentially with intelligent upgrading of interactive media, extended reality (XR), and Metaverse industries. In order to overcome the limitation of traditional manual modeling approaches, such as labor-intensive workflows and prolonged production cycles, revolutionary advances have been achieved through the convergence of novel 3D representation paradigms and artificial intelligence generative technologies. In this survey, we conduct a systematically review of the cutting-edge achievements in static 3D object and scene generation, as well as establish a comprehensive technical framework through systematic categorization. Specifically, we initiate our analysis with mainstream 3D object representations, followed by in-depth exploration of two principal technical pathways in object generation: data-driven supervised learning methods and deep generative model-based approaches. Regarding scene generation, we focus on three dominant paradigms: layout-guided compositional synthesis, 2D prior-based scene generation, and rule-driven modeling. Finally, we critically examine persistent challenges in 3D generation and propose potential research directions for future investigation. This survey aims to provide readers with a structured understanding of state-of-the-art 3D generation technologies while inspiring researchers to undertake more exploration in this domain.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

Grid-based structures are commonly used to encode explicit features for graphics primitives such as images, signed distance functions (SDF), and neural radiance fields (NeRF) due to their simple implementation. However, in n-dimensional space, calculating the value of a sampled point requires interpolating the values of its 2^n neighboring vertices. The exponential scaling with dimension leads to significant computational overheads. To address this issue, we propose a simplex-based approach for encoding graphics primitives. The number of vertices in a simplex-based structure increases linearly with dimension, making it a more efficient and generalizable alternative to grid-based representations. Using the non-axis-aligned simplicial structure property, we derive and prove a coordinate transformation, simplicial subdivision, and barycentric interpolation scheme for efficient sampling, which resembles transformation procedures in the simplex noise algorithm. Finally, we use hash tables to store multiresolution features of all interest points in the simplicial grid, which are passed into a tiny fully connected neural network to parameterize graphics primitives. We implemented a detailed simplex-based structure encoding algorithm in C++ and CUDA using the methods outlined in our approach. In the 2D image fitting task, the proposed method is capable of fitting a giga-pixel image with 9.4% less time compared to the baseline method proposed by instant-ngp, while maintaining the same quality and compression rate. In the volumetric rendering setup, we observe a maximum 41.2% speedup when the samples are dense enough.

In this study, we propose a multi branched network approach to predict the dynamics of a physics attractor characterized by intricate and chaotic behavior. We introduce a unique neural network architecture comprised of Radial Basis Function (RBF) layers combined with an attention mechanism designed to effectively capture nonlinear inter-dependencies inherent in the attractor's temporal evolution. Our results demonstrate successful prediction of the attractor's trajectory across 100 predictions made using a real-world dataset of 36,700 time-series observations encompassing approximately 28 minutes of activity. To further illustrate the performance of our proposed technique, we provide comprehensive visualizations depicting the attractor's original and predicted behaviors alongside quantitative measures comparing observed versus estimated outcomes. Overall, this work showcases the potential of advanced machine learning algorithms in elucidating hidden structures in complex physical systems while offering practical applications in various domains requiring accurate short-term forecasting capabilities.

Machine learning has become an essential tool in jet physics. Due to their complex, high-dimensional nature, jets can be explored holistically by neural networks in ways that are not possible manually. However, innovations in all areas of jet physics are proceeding in parallel. We show that specially constructed machine learning models trained for a specific jet classification task can improve the accuracy, precision, or speed of all other jet physics tasks. This is demonstrated by training on a particular multiclass generation and classification task and then using the learned representation for different generation and classification tasks, for datasets with a different (full) detector simulation, for jets from a different collision system (pp versus ep), for generative models, for likelihood ratio estimation, and for anomaly detection. We consider, our OmniLearn approach thus as a jet-physics foundation model. It is made publicly available for use in any area where state-of-the-art precision is required for analyses involving jets and their substructure.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

Given time series data, how can we answer questions like "what will happen in the future?" and "how did we get here?" These sorts of probabilistic inference questions are challenging when observations are high-dimensional. In this paper, we show how these questions can have compact, closed form solutions in terms of learned representations. The key idea is to apply a variant of contrastive learning to time series data. Prior work already shows that the representations learned by contrastive learning encode a probability ratio. By extending prior work to show that the marginal distribution over representations is Gaussian, we can then prove that joint distribution of representations is also Gaussian. Taken together, these results show that representations learned via temporal contrastive learning follow a Gauss-Markov chain, a graphical model where inference (e.g., prediction, planning) over representations corresponds to inverting a low-dimensional matrix. In one special case, inferring intermediate representations will be equivalent to interpolating between the learned representations. We validate our theory using numerical simulations on tasks up to 46-dimensions.

Predicting the dependencies between observations from multiple time series is critical for applications such as anomaly detection, financial risk management, causal analysis, or demand forecasting. However, the computational and numerical difficulties of estimating time-varying and high-dimensional covariance matrices often limits existing methods to handling at most a few hundred dimensions or requires making strong assumptions on the dependence between series. We propose to combine an RNN-based time series model with a Gaussian copula process output model with a low-rank covariance structure to reduce the computational complexity and handle non-Gaussian marginal distributions. This permits to drastically reduce the number of parameters and consequently allows the modeling of time-varying correlations of thousands of time series. We show on several real-world datasets that our method provides significant accuracy improvements over state-of-the-art baselines and perform an ablation study analyzing the contributions of the different components of our model.

While 3D Gaussian representations (3DGS) have proven effective for modeling the geometry and appearance of objects, their potential for capturing other physical attributes-such as sound-remains largely unexplored. In this paper, we present a novel framework dubbed SonicGauss for synthesizing impact sounds from 3DGS representations by leveraging their inherent geometric and material properties. Specifically, we integrate a diffusion-based sound synthesis model with a PointTransformer-based feature extractor to infer material characteristics and spatial-acoustic correlations directly from Gaussian ellipsoids. Our approach supports spatially varying sound responses conditioned on impact locations and generalizes across a wide range of object categories. Experiments on the ObjectFolder dataset and real-world recordings demonstrate that our method produces realistic, position-aware auditory feedback. The results highlight the framework's robustness and generalization ability, offering a promising step toward bridging 3D visual representations and interactive sound synthesis. Project page: https://chunshi.wang/SonicGauss

Massive activations are scalar values in transformer hidden states that achieve values orders of magnitude larger than typical activations and have been shown to be critical for model functionality. While prior work has characterized these phenomena in fully trained models, the temporal dynamics of their emergence during training remain poorly understood. We present the first comprehensive analysis of massive activation development throughout transformer training, using the Pythia model family as our testbed. Through systematic analysis of various model sizes across multiple training checkpoints, we demonstrate that massive activation emergence follows predictable mathematical patterns that can be accurately modeled using an exponentially-modulated logarithmic function with five key parameters. We develop a machine learning framework to predict these mathematical parameters from architectural specifications alone, achieving high accuracy for steady-state behavior and moderate accuracy for emergence timing and magnitude. These findings enable architects to predict and potentially control key aspects of massive activation emergence through design choices, with significant implications for model stability, training cycle length, interpretability, and optimization. Our findings demonstrate that the emergence of massive activations is governed by model design and can be anticipated, and potentially controlled, before training begins.

Text-to-3D generation represents an exciting field that has seen rapid advancements, facilitating the transformation of textual descriptions into detailed 3D models. However, current progress often neglects the intricate high-order correlation of geometry and texture within 3D objects, leading to challenges such as over-smoothness, over-saturation and the Janus problem. In this work, we propose a method named ``3D Gaussian Generation via Hypergraph (Hyper-3DG)'', designed to capture the sophisticated high-order correlations present within 3D objects. Our framework is anchored by a well-established mainflow and an essential module, named ``Geometry and Texture Hypergraph Refiner (HGRefiner)''. This module not only refines the representation of 3D Gaussians but also accelerates the update process of these 3D Gaussians by conducting the Patch-3DGS Hypergraph Learning on both explicit attributes and latent visual features. Our framework allows for the production of finely generated 3D objects within a cohesive optimization, effectively circumventing degradation. Extensive experimentation has shown that our proposed method significantly enhances the quality of 3D generation while incurring no additional computational overhead for the underlying framework. (Project code: https://github.com/yjhboy/Hyper3DG)

Matrix manifolds, such as manifolds of Symmetric Positive Definite (SPD) matrices and Grassmann manifolds, appear in many applications. Recently, by applying the theory of gyrogroups and gyrovector spaces that is a powerful framework for studying hyperbolic geometry, some works have attempted to build principled generalizations of Euclidean neural networks on matrix manifolds. However, due to the lack of many concepts in gyrovector spaces for the considered manifolds, e.g., the inner product and gyroangles, techniques and mathematical tools provided by these works are still limited compared to those developed for studying hyperbolic geometry. In this paper, we generalize some notions in gyrovector spaces for SPD and Grassmann manifolds, and propose new models and layers for building neural networks on these manifolds. We show the effectiveness of our approach in two applications, i.e., human action recognition and knowledge graph completion.

Modularization is a cornerstone of computer science, abstracting complex functions into atomic building blocks. In this paper, we introduce a new level of modularization by abstracting generative models into atomic generative modules. Analogous to fractals in mathematics, our method constructs a new type of generative model by recursively invoking atomic generative modules, resulting in self-similar fractal architectures that we call fractal generative models. As a running example, we instantiate our fractal framework using autoregressive models as the atomic generative modules and examine it on the challenging task of pixel-by-pixel image generation, demonstrating strong performance in both likelihood estimation and generation quality. We hope this work could open a new paradigm in generative modeling and provide a fertile ground for future research. Code is available at https://github.com/LTH14/fractalgen.

This paper investigates discrepancies in how neural networks learn from different imaging domains, which are commonly overlooked when adopting computer vision techniques from the domain of natural images to other specialized domains such as medical images. Recent works have found that the generalization error of a trained network typically increases with the intrinsic dimension (d_{data}) of its training set. Yet, the steepness of this relationship varies significantly between medical (radiological) and natural imaging domains, with no existing theoretical explanation. We address this gap in knowledge by establishing and empirically validating a generalization scaling law with respect to d_{data}, and propose that the substantial scaling discrepancy between the two considered domains may be at least partially attributed to the higher intrinsic ``label sharpness'' (K_F) of medical imaging datasets, a metric which we propose. Next, we demonstrate an additional benefit of measuring the label sharpness of a training set: it is negatively correlated with the trained model's adversarial robustness, which notably leads to models for medical images having a substantially higher vulnerability to adversarial attack. Finally, we extend our d_{data} formalism to the related metric of learned representation intrinsic dimension (d_{repr}), derive a generalization scaling law with respect to d_{repr}, and show that d_{data} serves as an upper bound for d_{repr}. Our theoretical results are supported by thorough experiments with six models and eleven natural and medical imaging datasets over a range of training set sizes. Our findings offer insights into the influence of intrinsic dataset properties on generalization, representation learning, and robustness in deep neural networks. Code link: https://github.com/mazurowski-lab/intrinsic-properties

Target encoding plays a central role when learning Convolutional Neural Networks. In this realm, One-hot encoding is the most prevalent strategy due to its simplicity. However, this so widespread encoding schema assumes a flat label space, thus ignoring rich relationships existing among labels that can be exploited during training. In large-scale datasets, data does not span the full label space, but instead lies in a low-dimensional output manifold. Following this observation, we embed the targets into a low-dimensional space, drastically improving convergence speed while preserving accuracy. Our contribution is two fold: (i) We show that random projections of the label space are a valid tool to find such lower dimensional embeddings, boosting dramatically convergence rates at zero computational cost; and (ii) we propose a normalized eigenrepresentation of the class manifold that encodes the targets with minimal information loss, improving the accuracy of random projections encoding while enjoying the same convergence rates. Experiments on CIFAR-100, CUB200-2011, Imagenet, and MIT Places demonstrate that the proposed approach drastically improves convergence speed while reaching very competitive accuracy rates.

A language model (LM) is a mapping from a linguistic context to an output token. However, much remains to be known about this mapping, including how its geometric properties relate to its function. We take a high-level geometric approach to its analysis, observing, across five pre-trained transformer-based LMs and three input datasets, a distinct phase characterized by high intrinsic dimensionality. During this phase, representations (1) correspond to the first full linguistic abstraction of the input; (2) are the first to viably transfer to downstream tasks; (3) predict each other across different LMs. Moreover, we find that an earlier onset of the phase strongly predicts better language modelling performance. In short, our results suggest that a central high-dimensionality phase underlies core linguistic processing in many common LM architectures.

Grokking is the intriguing phenomenon where a model learns to generalize long after it has fit the training data. We show both analytically and numerically that grokking can surprisingly occur in linear networks performing linear tasks in a simple teacher-student setup with Gaussian inputs. In this setting, the full training dynamics is derived in terms of the training and generalization data covariance matrix. We present exact predictions on how the grokking time depends on input and output dimensionality, train sample size, regularization, and network initialization. We demonstrate that the sharp increase in generalization accuracy may not imply a transition from "memorization" to "understanding", but can simply be an artifact of the accuracy measure. We provide empirical verification for our calculations, along with preliminary results indicating that some predictions also hold for deeper networks, with non-linear activations.

Real-world applications often require a large gallery of 3D assets that share a consistent theme. While remarkable advances have been made in general 3D content creation from text or image, synthesizing customized 3D assets following the shared theme of input 3D exemplars remains an open and challenging problem. In this work, we present ThemeStation, a novel approach for theme-aware 3D-to-3D generation. ThemeStation synthesizes customized 3D assets based on given few exemplars with two goals: 1) unity for generating 3D assets that thematically align with the given exemplars and 2) diversity for generating 3D assets with a high degree of variations. To this end, we design a two-stage framework that draws a concept image first, followed by a reference-informed 3D modeling stage. We propose a novel dual score distillation (DSD) loss to jointly leverage priors from both the input exemplars and the synthesized concept image. Extensive experiments and user studies confirm that ThemeStation surpasses prior works in producing diverse theme-aware 3D models with impressive quality. ThemeStation also enables various applications such as controllable 3D-to-3D generation.

Faithful visualizations of data residing on manifolds must take the underlying geometry into account when producing a flat planar view of the data. In this paper, we extend the classic stochastic neighbor embedding (SNE) algorithm to data on general Riemannian manifolds. We replace standard Gaussian assumptions with Riemannian diffusion counterparts and propose an efficient approximation that only requires access to calculations of Riemannian distances and volumes. We demonstrate that the approach also allows for mapping data from one manifold to another, e.g. from a high-dimensional sphere to a low-dimensional one.

To the naked eye, stock prices are considered chaotic, dynamic, and unpredictable. Indeed, it is one of the most difficult forecasting tasks that hundreds of millions of retail traders and professional traders around the world try to do every second even before the market opens. With recent advances in the development of machine learning and the amount of data the market generated over years, applying machine learning techniques such as deep learning neural networks is unavoidable. In this work, we modeled the task as a multivariate forecasting problem, instead of a naive autoregression problem. The multivariate analysis is done using the attention mechanism via applying a mutated version of the Transformer, "Stockformer", which we created.

Hypergraphs are marked by complex topology, expressing higher-order interactions among multiple nodes with hyperedges, and better capturing the topology is essential for effective representation learning. Recent advances in generative self-supervised learning (SSL) suggest that hypergraph neural networks learned from generative self supervision have the potential to effectively encode the complex hypergraph topology. Designing a generative SSL strategy for hypergraphs, however, is not straightforward. Questions remain with regard to its generative SSL task, connection to downstream tasks, and empirical properties of learned representations. In light of the promises and challenges, we propose a novel generative SSL strategy for hypergraphs. We first formulate a generative SSL task on hypergraphs, hyperedge filling, and highlight its theoretical connection to node classification. Based on the generative SSL task, we propose a hypergraph SSL method, HypeBoy. HypeBoy learns effective general-purpose hypergraph representations, outperforming 16 baseline methods across 11 benchmark datasets.

The efficient coding hypothesis proposes that the response properties of sensory systems are adapted to the statistics of their inputs such that they capture maximal information about the environment, subject to biological constraints. While elegant, information theoretic properties are notoriously difficult to measure in practical settings or to employ as objective functions in optimization. This difficulty has necessitated that computational models designed to test the hypothesis employ several different information metrics ranging from approximations and lower bounds to proxy measures like reconstruction error. Recent theoretical advances have characterized a novel and ecologically relevant efficiency metric, the manifold capacity, which is the number of object categories that may be represented in a linearly separable fashion. However, calculating manifold capacity is a computationally intensive iterative procedure that until now has precluded its use as an objective. Here we outline the simplifying assumptions that allow manifold capacity to be optimized directly, yielding Maximum Manifold Capacity Representations (MMCR). The resulting method is closely related to and inspired by advances in the field of self supervised learning (SSL), and we demonstrate that MMCRs are competitive with state of the art results on standard SSL benchmarks. Empirical analyses reveal differences between MMCRs and representations learned by other SSL frameworks, and suggest a mechanism by which manifold compression gives rise to class separability. Finally we evaluate a set of SSL methods on a suite of neural predictivity benchmarks, and find MMCRs are higly competitive as models of the ventral stream.

Supervised machine learning methods for geological mapping via remote sensing face limitations due to the scarcity of accurately labelled training data that can be addressed by unsupervised learning, such as dimensionality reduction and clustering. Dimensionality reduction methods have the potential to play a crucial role in improving the accuracy of geological maps. Although conventional dimensionality reduction methods may struggle with nonlinear data, unsupervised deep learning models such as autoencoders can model non-linear relationships. Stacked autoencoders feature multiple interconnected layers to capture hierarchical data representations useful for remote sensing data. We present an unsupervised machine learning-based framework for processing remote sensing data using stacked autoencoders for dimensionality reduction and k-means clustering for mapping geological units. We use Landsat 8, ASTER, and Sentinel-2 datasets to evaluate the framework for geological mapping of the Mutawintji region in Western New South Wales, Australia. We also compare stacked autoencoders with principal component analysis (PCA) and canonical autoencoders. Our results reveal that the framework produces accurate and interpretable geological maps, efficiently discriminating rock units. The results reveal that the combination of stacked autoencoders with Sentinel-2 data yields the best performance accuracy when compared to other combinations. We find that stacked autoencoders enable better extraction of complex and hierarchical representations of the input data when compared to canonical autoencoders and PCA. We also find that the generated maps align with prior geological knowledge of the study area while providing novel insights into geological structures.

Unsupervised hashing methods typically aim to preserve the similarity between data points in a feature space by mapping them to binary hash codes. However, these methods often overlook the fact that the similarity between data points in the continuous feature space may not be preserved in the discrete hash code space, due to the limited similarity range of hash codes. The similarity range is bounded by the code length and can lead to a problem known as similarity collapse. That is, the positive and negative pairs of data points become less distinguishable from each other in the hash space. To alleviate this problem, in this paper a novel Similarity Distribution Calibration (SDC) method is introduced. SDC aligns the hash code similarity distribution towards a calibration distribution (e.g., beta distribution) with sufficient spread across the entire similarity range, thus alleviating the similarity collapse problem. Extensive experiments show that our SDC outperforms significantly the state-of-the-art alternatives on coarse category-level and instance-level image retrieval. Code is available at https://github.com/kamwoh/sdc.

As generative AI systems become competent and democratized in science, business, and government, deeper insight into their failure modes now poses an acute need. The occasional volatility in their behavior, such as the propensity of transformer models to hallucinate, impedes trust and adoption of emerging AI solutions in high-stakes areas. In the present work, we establish how and when hallucinations arise in pre-trained transformer models through concept representations captured by sparse autoencoders, under scenarios with experimentally controlled uncertainty in the input space. Our systematic experiments reveal that the number of semantic concepts used by the transformer model grows as the input information becomes increasingly unstructured. In the face of growing uncertainty in the input space, the transformer model becomes prone to activate coherent yet input-insensitive semantic features, leading to hallucinated output. At its extreme, for pure-noise inputs, we identify a wide variety of robustly triggered and meaningful concepts in the intermediate activations of pre-trained transformer models, whose functional integrity we confirm through targeted steering. We also show that hallucinations in the output of a transformer model can be reliably predicted from the concept patterns embedded in transformer layer activations. This collection of insights on transformer internal processing mechanics has immediate consequences for aligning AI models with human values, AI safety, opening the attack surface for potential adversarial attacks, and providing a basis for automatic quantification of a model's hallucination risk.

Few-shot image generation is a challenging task since it aims to generate diverse new images for an unseen category with only a few images. Existing methods suffer from the trade-off between the quality and diversity of generated images. To tackle this problem, we propose Hyperbolic Attribute Editing~(HAE), a simple yet effective method. Unlike other methods that work in Euclidean space, HAE captures the hierarchy among images using data from seen categories in hyperbolic space. Given a well-trained HAE, images of unseen categories can be generated by moving the latent code of a given image toward any meaningful directions in the Poincar\'e disk with a fixing radius. Most importantly, the hyperbolic space allows us to control the semantic diversity of the generated images by setting different radii in the disk. Extensive experiments and visualizations demonstrate that HAE is capable of not only generating images with promising quality and diversity using limited data but achieving a highly controllable and interpretable editing process.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition.

Recently, 3D Gaussian Spatting (3DGS) has gained widespread attention in Novel View Synthesis (NVS) due to the remarkable real-time rendering performance. However, the substantial cost of storage and transmission of vanilla 3DGS hinders its further application (hundreds of megabytes or even gigabytes for a single scene). Motivated by the achievements of prediction in video compression, we introduce the prediction technique into the anchor-based Gaussian representation to effectively reduce the bit rate. Specifically, we propose a spatial condition-based prediction module to utilize the grid-captured scene information for prediction, with a residual compensation strategy designed to learn the missing fine-grained information. Besides, to further compress the residual, we propose an instance-aware hyper prior, developing a structure-aware and instance-aware entropy model. Extensive experiments demonstrate the effectiveness of our prediction-based compression framework and each technical component. Even compared with SOTA compression method, our framework still achieves a bit rate savings of 24.42 percent. Code is to be released!

Experiencing high-fidelity volumetric video as seamlessly as 2D videos is a long-held dream. However, current dynamic 3DGS methods, despite their high rendering quality, face challenges in streaming on mobile devices due to computational and bandwidth constraints. In this paper, we introduce V3(Viewing Volumetric Videos), a novel approach that enables high-quality mobile rendering through the streaming of dynamic Gaussians. Our key innovation is to view dynamic 3DGS as 2D videos, facilitating the use of hardware video codecs. Additionally, we propose a two-stage training strategy to reduce storage requirements with rapid training speed. The first stage employs hash encoding and shallow MLP to learn motion, then reduces the number of Gaussians through pruning to meet the streaming requirements, while the second stage fine tunes other Gaussian attributes using residual entropy loss and temporal loss to improve temporal continuity. This strategy, which disentangles motion and appearance, maintains high rendering quality with compact storage requirements. Meanwhile, we designed a multi-platform player to decode and render 2D Gaussian videos. Extensive experiments demonstrate the effectiveness of V3, outperforming other methods by enabling high-quality rendering and streaming on common devices, which is unseen before. As the first to stream dynamic Gaussians on mobile devices, our companion player offers users an unprecedented volumetric video experience, including smooth scrolling and instant sharing. Our project page with source code is available at https://authoritywang.github.io/v3/.

KV cache has become a de facto technique for the inference of large language models (LLMs), where tensors of shape (layer number, head number, sequence length, feature dimension) are introduced to cache historical information for self-attention. As the size of the model and data grows, the KV cache can quickly become a bottleneck within the system in both storage and memory transfer. To address this, prior studies usually focus on the first three axes of the cache tensors for compression. This paper supplements them, focusing on the feature dimension axis, by utilizing low-rank projection matrices to transform the cache features into spaces with reduced dimensions. We begin by investigating the canonical orthogonal projection method for data compression through principal component analysis (PCA). We observe the issue with PCA projection where significant performance degradation is observed at low compression rates. To bridge the gap, we propose to directly tune the orthogonal projection matrices with a distillation objective using an elaborate Matryoshka training strategy. After training, we adaptively search for the optimal compression rates for various layers and heads given varying compression budgets. Compared to previous works, our method can easily embrace pre-trained LLMs and hold a smooth tradeoff between performance and compression rate. We empirically witness the high data efficiency of our training procedure and find that our method can sustain over 90% performance with an average KV cache compression rate of 60% (and up to 75% in certain extreme scenarios) for popular LLMs like LLaMA2-7B-base and Mistral-7B-v0.3-base.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

The increasing demand for virtual reality applications has highlighted the significance of crafting immersive 3D assets. We present a text-to-3D 360^{circ} scene generation pipeline that facilitates the creation of comprehensive 360^{circ} scenes for in-the-wild environments in a matter of minutes. Our approach utilizes the generative power of a 2D diffusion model and prompt self-refinement to create a high-quality and globally coherent panoramic image. This image acts as a preliminary "flat" (2D) scene representation. Subsequently, it is lifted into 3D Gaussians, employing splatting techniques to enable real-time exploration. To produce consistent 3D geometry, our pipeline constructs a spatially coherent structure by aligning the 2D monocular depth into a globally optimized point cloud. This point cloud serves as the initial state for the centroids of 3D Gaussians. In order to address invisible issues inherent in single-view inputs, we impose semantic and geometric constraints on both synthesized and input camera views as regularizations. These guide the optimization of Gaussians, aiding in the reconstruction of unseen regions. In summary, our method offers a globally consistent 3D scene within a 360^{circ} perspective, providing an enhanced immersive experience over existing techniques. Project website at: http://dreamscene360.github.io/

The discovery of the disentanglement properties of the latent space in GANs motivated a lot of research to find the semantically meaningful directions on it. In this paper, we suggest that the disentanglement property is closely related to the geometry of the latent space. In this regard, we propose an unsupervised method for finding the semantic-factorizing directions on the intermediate latent space of GANs based on the local geometry. Intuitively, our proposed method, called Local Basis, finds the principal variation of the latent space in the neighborhood of the base latent variable. Experimental results show that the local principal variation corresponds to the semantic factorization and traversing along it provides strong robustness to image traversal. Moreover, we suggest an explanation for the limited success in finding the global traversal directions in the latent space, especially W-space of StyleGAN2. We show that W-space is warped globally by comparing the local geometry, discovered from Local Basis, through the metric on Grassmannian Manifold. The global warpage implies that the latent space is not well-aligned globally and therefore the global traversal directions are bound to show limited success on it.

Modern recurrent architectures, such as xLSTM and Mamba, have recently challenged the Transformer in language modeling. However, their structure constrains their applicability to sequences only or requires processing multi-dimensional data structures, such as images or molecular graphs, in a pre-defined sequential order. In contrast, Multi-Dimensional RNNs (MDRNNs) are well suited for data with a higher level structure, like 2D grids, trees, and directed acyclic graphs (DAGs). In this work, we extend the notion of multi-dimensionality to linear RNNs. We introduce parallelizable Linear Source Transition Mark networks (pLSTMs) using Source, Transition, and Mark gates that act on the line graph of a general DAG. This enables parallelization in analogy to parallel associative scans and the chunkwise-recurrent form of sequential linear RNNs, but for DAGs. For regular grids (1D and 2D), like images, this scheme can be efficiently implemented using einsum operations, concatenations, and padding in logarithmic time. pLSTMs tackle the vanishing/exploding activation/gradient problem for long distances in DAGs via two distinct modes: a directed propagation mode (P-mode) and a diffusive distribution mode (D-mode). To showcase the long-range capabilities of pLSTM, we introduce arrow-pointing extrapolation as a synthetic computer vision task that contains long-distance directional information. We demonstrate that pLSTMs generalize well to larger image sizes, whereas Transformers struggle to extrapolate. On established molecular graph and computer vision benchmarks, pLSTMs also show strong performance. Code and Datasets are available at: https://github.com/ml-jku/plstm_experiments.

The problem of attribution is concerned with identifying the parts of an input that are responsible for a model's output. An important family of attribution methods is based on measuring the effect of perturbations applied to the input. In this paper, we discuss some of the shortcomings of existing approaches to perturbation analysis and address them by introducing the concept of extremal perturbations, which are theoretically grounded and interpretable. We also introduce a number of technical innovations to compute extremal perturbations, including a new area constraint and a parametric family of smooth perturbations, which allow us to remove all tunable hyper-parameters from the optimization problem. We analyze the effect of perturbations as a function of their area, demonstrating excellent sensitivity to the spatial properties of the deep neural network under stimulation. We also extend perturbation analysis to the intermediate layers of a network. This application allows us to identify the salient channels necessary for classification, which, when visualized using feature inversion, can be used to elucidate model behavior. Lastly, we introduce TorchRay, an interpretability library built on PyTorch.

Gravitational waves, detected a century after they were first theorized, are spacetime distortions caused by some of the most cataclysmic events in the universe, including black hole mergers and supernovae. The successful detection of these waves has been made possible by ingenious detectors designed by human experts. Beyond these successful designs, the vast space of experimental configurations remains largely unexplored, offering an exciting territory potentially rich in innovative and unconventional detection strategies. Here, we demonstrate the application of artificial intelligence (AI) to systematically explore this enormous space, revealing novel topologies for gravitational wave (GW) detectors that outperform current next-generation designs under realistic experimental constraints. Our results span a broad range of astrophysical targets, such as black hole and neutron star mergers, supernovae, and primordial GW sources. Moreover, we are able to conceptualize the initially unorthodox discovered designs, emphasizing the potential of using AI algorithms not only in discovering but also in understanding these novel topologies. We've assembled more than 50 superior solutions in a publicly available Gravitational Wave Detector Zoo which could lead to many new surprising techniques. At a bigger picture, our approach is not limited to gravitational wave detectors and can be extended to AI-driven design of experiments across diverse domains of fundamental physics.

Distributed Denial of Service (DDoS) attacks pose an increasingly substantial cybersecurity threat to organizations across the globe. In this paper, we introduce a new deep learning-based technique for detecting DDoS attacks, a paramount cybersecurity challenge with evolving complexity and scale. Specifically, we propose a new dual-space prototypical network that leverages a unique dual-space loss function to enhance detection accuracy for various attack patterns through geometric and angular similarity measures. This approach capitalizes on the strengths of representation learning within the latent space (a lower-dimensional representation of data that captures complex patterns for machine learning analysis), improving the model's adaptability and sensitivity towards varying DDoS attack vectors. Our comprehensive evaluation spans multiple training environments, including offline training, simulated online training, and prototypical network scenarios, to validate the model's robustness under diverse data abundance and scarcity conditions. The Multilayer Perceptron (MLP) with Attention, trained with our dual-space prototypical design over a reduced training set, achieves an average accuracy of 94.85% and an F1-Score of 94.71% across our tests, showcasing its effectiveness in dynamic and constrained real-world scenarios.