105 accepted papers
The inclusion of symmetries as an inductive bias, known as *equivariance*, often improves generalization on geometric data (e.g. grids, sets, and graphs). However, equivariant architectures are usually highly constrained, designed for symmetries chosen *a priori*, and not applicable to datasets with…
Traditional multimodal learners find unified representations for tasks like visual question answering, but rely heavily on large paired datasets. However, an overlooked yet potentially powerful question is: can one leverage auxiliary $\textit{unpaired}$ multimodal data to directly enhance representa…
Many striking phenomena in deep learning, such as linear mode connectivity and the structured behavior of training dynamics, are closely tied to parameter symmetries: transformations that leave the realized function unchanged. Despite growing attention to structural parameter symmetries, the exact i…
In the era of large foundation models, the quality of embeddings has become a central determinant of downstream task performance and overall system capability. Yet widely used dense embeddings are often extremely high-dimensional (e.g., 4096), incurring substantial costs in storage, memory, and inf…
There has been a growing interest in using neural networks, especially message-passing neural networks (MPNNs), to solve hard combinatorial optimization problems heuristically. However, existing learning-based approaches for hard combinatorial optimization tasks often rely on supervised training dat…
Multi-vector retrieval (MVR) models, exemplified by ColBERT, have established new benchmarks in retrieval accuracy by preserving fine-grained token-level interactions. However, this granularity imposes prohibitive storage and retrieval efficiency bottlenecks: to manage the immense memory footprint a…
Vision-language models (VLMs) have shown remarkable abilities by integrating large language models with visual inputs. However, they often fail to utilize visual evidence adequately, either depending on linguistic priors in vision-centric tasks or resorting to textual shortcuts during reasoning. Alt…
Scaling Transformers to ultra-long contexts is bottlenecked by the $O(n^2 d)$ cost of self-attention. Existing methods reduce this cost along the sequence axis through local windows, kernel approximations, or token-level sparsity, but these approaches consistently degrade accuracy. In this paper, we…
Modern neural sequence models are designed to meet the dual mandate of parallelizable training and fast sequential inference. Recent developments have given rise to various models, such as Gated Linear Attention (GLA) and Mamba, that achieve such ``sequential-parallel duality.'' This raises a natura…
Large Language Models (LLMs) increasingly rely on Chain-of-Thought (CoT) reasoning to solve complex problems. Contrary to the common belief that longer CoTs always improve performance, we demonstrate that **longer is not always better**. Across both real-world LLMs and theoretical models, task accur…
Although Large Language Models (LLMs) have demonstrated remarkable progress, their proficiency in graph-related tasks remains notably limited, hindering the development of truly general-purpose models. Previous attempts, including pretraining graph foundation models or employing supervised fine-tuni…
While invariances naturally arise in almost any type of real-world data, no efficient and robust test exists for detecting them in observational data under arbitrarily given group actions. We tackle this problem by studying measures of invariance that can capture even negligible underlying patterns.…
Multimodal representation learning seeks to relate and decompose information inherent in multiple modalities. By disentangling modality-specific information from information that is shared across modalities, we can improve interpretability and robustness and enable downstream tasks such as the gener…
Deep learning models often suffer from a lack of interpretability due to \emph{polysemanticity}, where individual neurons are activated by multiple unrelated semantics, resulting in unclear attributions of model behavior. Recent advances in \emph{monosemanticity}, where neurons correspond to consist…
Many large-scale systems rely on high-quality deep representations (embeddings) to facilitate tasks like retrieval, search, and generative modeling. Matryoshka Representation Learning (MRL) recently emerged as a solution for adaptive embedding lengths, but it requires full model retraining and suffe…
Canonicalization, a popular method for generating invariant or equivariant function classes from arbitrary function sets, involves initial data projection onto a reduced input space subset, followed by applying any learning method to the projected dataset. Despite recent research on the expressive p…
We analyze the universality and generalization of graph neural networks (GNNs) on attributed graphs, i.e., with node attributes. To this end, we propose pseudometrics over the space of all attributed graphs that describe the fine-grained expressivity of GNNs. Namely, GNNs are both Lipschitz continuo…
Self-Supervised Learning (SSL) for Combinatorial Optimization (CO) is an emerging paradigm for solving combinatorial problems using neural networks. In this paper, we address a central challenge of SSL for CO: solving problems with discrete constraints. We design an end-to-end differentiable framewo…
Graph limit models, like *graphons* for limits of dense graphs, have recently been used to study size transferability of graph neural networks (GNNs). While most literature focuses on message passing GNNs (MPNNs), in this work we attend to the more powerful *higher-order* GNNs. First, we extend the…
Diffusion models can be improved with additional guidance towards more effective representations of input. Indeed, prior empirical work has already shown that aligning internal representations of the diffusion model with those of pre-trained models improves generation quality. In this paper, we pres…
Positional encodings (PEs) are essential for effective graph representation learning because they provide position awareness in inherently position-agnostic transformer architectures and increase the expressive capacity of Graph Neural Networks (GNNs). However, designing powerful and efficient PEs f…
Previous research has explored the expressivity of Transformer models in simulating Boolean circuits or Turing machines. However, the efficient learnability of Transformers from data has remained an open question. Our study addresses this gap by providing the first polynomial-time learnability resu…
We study the statistical-computational trade-offs for learning with exact invariances (or symmetries) using kernel regression. Traditional methods, such as data augmentation, group averaging, canonicalization, and frame-averaging, either fail to provide a polynomial-time solution or are not applicab…
Recent studies have revealed various manifestations of position bias in transformer architectures, from the "lost-in-the-middle" phenomenon to attention sinks, yet a comprehensive theoretical understanding of how attention masks and positional encodings shape these biases remains elusive. This paper…
In learning with invariances (or symmetries), canonicalization is a widely used technique that projects data onto a smaller subset of the input space to reduce associated redundancies. The transformed dataset is then processed through a function from a designated function class to obtain the final i…
Handling long-context inputs is crucial for large language models (LLMs) in tasks such as extended conversations, document summarization, and many-shot in-context learning. While recent approaches have extended the context windows of LLMs and employed perplexity (PPL) as a standard evaluation metric…
In many applications, we desire neural networks to exhibit invariance or equivariance to certain groups due to symmetries inherent in the data. Recently, frame-averaging methods emerged to be a unified framework for attaining symmetries efficiently by averaging over input-dependent subsets of the gr…
Large-scale graph machine learning is challenging as the complexity of learning models scales with the graph size. Subsampling the graph is a viable alternative, but sampling on graphs is nontrivial as graphs are non-Euclidean. Existing graph sampling techniques require not only computing the spectr…
Going beyond mimicking limited human experiences, recent studies show initial evidence that, like humans, large language models (LLMs) are capable of improving their abilities purely by self-correction, i.e., correcting previous responses through self-examination, as seen in models like OpenAI o1. N…
Recently, there has been a surge in interest in developing optimization algorithms for overparameterized models as achieving generalization is believed to require algorithms with suitable biases. This interest centers on minimizing sharpness of the original loss function; the Sharpness-Aware Minimiz…
In this work we design graph neural network architectures that capture optimal approximation algorithms for a large class of combinatorial optimization problems, using powerful algorithmic tools from semidefinite programming (SDP). Concretely, we prove that polynomial-sized message-passing algorithm…
Transformers to do reasoning and few-shot learning, without any fine-tuning, is widely conjectured to stem from their ability to implicitly simulate a multi-step algorithms -- such as gradient descent -- with their weights in a single forward pass. Recently, there has been progress in understanding…
Two lines of work are taking the central stage in AI research. On the one hand, the community is making increasing efforts to build models that discard spurious correlations and generalize better in novel test environments. Unfortunately, the hard lesson so far is that no proposal convincingly outpe…
At the core of self-supervised learning for vision is the idea of learning invariant or equivariant representations with respect to a set of data transformations. This approach, however, introduces strong inductive biases, which can render the representations fragile in downstream tasks that do not…
Self-attention is the key mechanism of transformers, which are the essential building blocks of modern foundation models. Recent studies have shown that pure self-attention suffers from an increasing degree of rank collapse as depth increases, limiting model expressivity and further utilization of m…
Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) *Non-uniqueness*: there are many dif…
We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate…
Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite their practical success, our theoretical understanding of t…
Group-invariant probability distributions appear in many data-generative models in machine learning, such as graphs, point clouds, and images. In practice, one often needs to estimate divergences between such distributions. In this work, we study how the inherent invariances, with respect to any smo…
The remarkable generalization ability of neural networks is usually attributed to the implicit bias of SGD, which often yields models with lower complexity using simpler (e.g. linear) and low-rank features. Recent works have provided empirical and theoretical evidence for the bias of particular vari…
Self-supervised learning converts raw perceptual data such as images to a compact space where simple Euclidean distances measure meaningful variations in data. In this paper, we extend this formulation by adding additional geometric structure to the embedding space by enforcing transformations of in…
Many algorithms and observed phenomena in deep learning appear to be affected by parameter symmetries --- transformations of neural network parameters that do not change the underlying neural network function. These include linear mode connectivity, model merging, Bayesian neural network inference,…
Contrastive learning has been a leading paradigm for self-supervised learning, but it is widely observed that it comes at the price of sacrificing useful features (\eg colors) by being invariant to data augmentations. Given this limitation, there has been a surge of interest in equivariant self-supe…
Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics. This is typically cast as information retrieval: an unknown spectrum is matched against spectra predicted computationally from a large database of chemical structures. However, current appr…
Recent work has shown the utility of developing machine learning models that respect the structure and symmetries of eigenvectors. These works promote sign invariance, since for any eigenvector v the negation -v is also an eigenvector. However, we show that sign invariance is theoretically limited f…
Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks,…
Can graph neural networks generalize to graphs that are different from the graphs they were trained on, e.g., in size? In this work, we study this question from a theoretical perspective. While recent work established such transferability and approximation results via graph limits, e.g., via graphon…
We introduce SignNet and BasisNet---new neural architectures that are invariant to two key symmetries displayed by eigenvectors: (i) sign flips, since if v is an eigenvector then so is -v; and (ii) more general basis symmetries, which occur in higher dimensional eigenspaces with infinitely many choi…
In practice, encoding invariances into models improves sample complexity. In this work, we study this phenomenon from a theoretical perspective. In particular, we provide minimax optimal rates for kernel ridge regression on compact manifolds, with a target function that is invariant to a group actio…
To achieve a graph representation, most Graph Neural Networks (GNNs) follow two steps: first, each graph is decomposed into a number of subgraphs (which we call the recursion step), and then the collection of subgraphs is encoded by several iterative pooling steps. While recently proposed higher-ord…
Recent works on over-parameterized neural networks have shown that the stochasticity in optimizers has the implicit regularization effect of minimizing the sharpness of the loss function (in particular, the trace of its Hessian) over the family zero-loss solutions. More explicit forms of flatness r…
Integrating functions on discrete domains into neural networks is key to developing their capability to reason about discrete objects. But, discrete domains are (1) not naturally amenable to gradient-based optimization, and (2) incompatible with deep learning architectures that rely on representatio…
Generalization analyses of deep learning typically assume that the training converges to a fixed point. But, recent results indicate that in practice, the weights of deep neural networks optimized with stochastic gradient descent often oscillate indefinitely. To reduce this discrepancy between theor…
While there has been substantial recent work studying generalization of neural networks, the ability of deep nets in automating the process of feature extraction still evades a thorough mathematical understanding. As a step toward this goal, we analyze learning and generalization of a three-laye…
Contrastive learning relies on an assumption that positive pairs contain related views that share certain underlying information about an instance, e.g., patches of an image or co-occurring multimodal signals of a video. What if this assumption is violated? The literature suggests that contrastive l…
The implicit bias induced by the training of neural networks has become a topic of rigorous study. In the limit of gradient flow and gradient descent with appropriate step size, it has been shown that when one trains a deep linear network with logistic or exponential loss on linearly separable data,…
Understanding generalization and robustness of machine learning models fundamentally relies on assuming an appropriate metric on the data space. Identifying such a metric is particularly challenging for non-Euclidean data such as graphs. Here, we propose a pseudometric for attributed graphs, the Tre…
The generalization of representations learned via contrastive learning depends crucially on what features of the data are extracted. However, we observe that the contrastive loss does not always sufficiently guide which features are extracted, a behavior that can negatively impact the performance on…
We consider the question: how can you sample good negative examples for contrastive learning? We argue that, as with metric learning, learning contrastive representations benefits from hard negative samples (i.e., points that are difficult to distinguish from an anchor point). The key challenge towa…
We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs…
While the advent of Graph Neural Networks (GNNs) has greatly improved node and graph representation learning in many applications, the neighborhood aggregation scheme exposes additional vulnerabilities to adversaries seeking to extract node-level information about sensitive attributes. In this paper…
Understanding the generalization of deep neural networks is one of the most important tasks in deep learning. Although much progress has been made, theoretical error bounds still often behave disparately from empirical observations. In this work, we develop margin-based generalization bounds, where…
Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs…
Modeling the time evolution of discrete sets of items (e.g., genetic mutations) is a fundamental problem in many biomedical applications. We approach this problem through the lens of continuous-time Markov chains, and show that the resulting learning task is generally underspecified in the usual set…
This work explores the Benevolent Training Hypothesis (BTH) which argues that the complexity of the function a deep neural network (NN) is learning can be deduced by its training dynamics. Our analysis provides evidence for BTH by relating the NN's Lipschitz constant at different regions of the inpu…
In high-stakes machine learning applications, it is crucial to not only perform well {\em on average}, but also when restricted to {\em difficult} examples. To address this, we consider the problem of training models in a risk-averse manner. We propose an adaptive sampling algorithm for stochastical…
We provide the first non-asymptotic analysis for finding stationary points of nonsmooth, nonconvex functions. In particular, we study the class of Hadamard semi-differentiable functions, perhaps the largest class of nonsmooth functions for which the chain rule of calculus holds. This class contains…
A prominent technique for self-supervised representation learning has been to contrast semantically similar and dissimilar pairs of samples. Without access to labels, dissimilar (negative) points are typically taken to be randomly sampled datapoints, implicitly accepting that these points may, in re…
Robustness to distributional shift is one of the key challenges of contemporary machine learning. Attaining such robustness is the goal of distributionally robust optimization, which seeks a solution to an optimization problem that is worst-case robust under a specified distributional shift of an un…
When machine learning models are deployed on a test distribution different from the training distribution, they can perform poorly, but overestimate their performance. In this work, we aim to better estimate a model’s performance under distribution shift, without supervision. To do so, we use a set…
We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties, e.g., shortest/longest cycle, diameter, or certain motifs, cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message pass…
We introduce a framework for designing primal methods under the decentralized optimization setting where local functions are smooth and strongly convex. Our approach consists of approximately solving a sequence of sub-problems induced by the accelerated augmented Lagrangian method, thereby providing…
Submodular function minimization is well studied, and existing algorithms solve it exactly or up to arbitrary accuracy. However, in many applications, such as structured sparse learning or batch Bayesian optimization, the objective function is not exactly submodular, but close. In this case, no theo…
We study generalization properties of weakly supervised learning, that is, learning where only a few "strong" labels (the actual target for prediction) are present but many more "weak" labels are available. In particular, we show that pretraining using weak labels and finetuning using strong can acc…
Determinantal point processes (DPPs) are popular probabilistic models of diversity. In this paper, we investigate DPPs from a new perspective: property testing of distributions. Given sample access to an unknown distribution $q$ over the subsets of a ground set, we aim to distinguish whether $q$ is…
Neural networks have succeeded in many reasoning tasks. Empirically, these tasks require specialized network structures, e.g., Graph Neural Networks (GNNs) perform well on many such tasks, but less structured networks fail. Theoretically, there is limited understanding of why and when a network stru…
Distributionally robust optimization (DRO) has attracted attention in machine learning due to its connections to regularization, generalization, and robustness. Existing work has considered uncertainty sets based on phi-divergences and Wasserstein distances, each of which have drawbacks. In this pap…
Submodular functions have applications throughout machine learning, but in many settings, we do not have direct access to the underlying function f. We focus on stochastic functions that are given as an expectation of functions over a distribution P. In practice, we often have only a limited set of…
Strongly log-concave (SLC) distributions are a rich class of discrete probability distributions over subsets of some ground set. They are strictly more general than strongly Rayleigh (SR) distributions such as the well-known determinantal point process. While SR distributions offer elegant models o…
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN va…
Generative Adversarial Networks have shown remarkable success in learning a distribution that faithfully recovers a reference distribution in its entirety. However, in some cases, we may want to only learn some aspects (e.g., cluster or manifold structure), while modifying others (e.g., style, orien…
Many problems in machine learning involve calculating correspondences between sets of objects, such as point clouds or images. Discrete optimal transport provides a natural and successful approach to such tasks whenever the two sets of objects can be represented in the same space, or at least distan…
In this paper, we consider the problem of Gaussian process (GP) optimization with an added robustness requirement: The returned point may be perturbed by an adversary, and we require the function value to remain as high as possible even after this perturbation. This problem is motivated by settings…
Bayesian optimization (BO) has become an effective approach for black-box function optimization problems when function evaluations are expensive and the optimum can be achieved within a relatively small number of queries. However, many cases, such as the ones with high-dimensional inputs, may requir…
In most current formulations of adversarial training, the discriminators can be expressed as single-input operators, that is, the mapping they define is separable over observations. In this work, we argue that this property might help explain the infamous mode collapse phenomenon in adversarially-tr…
Strongly Rayleigh (SR) measures are discrete probability distributions over the subsets of a ground set. They enjoy strong negative dependence properties, as a result of which they assign higher probability to subsets of diverse elements. We introduce in this paper Exponentiated Strongly Rayleigh (E…
Submodular maximization problems appear in several areas of machine learning and data science, as many useful modelling concepts such as diversity and coverage satisfy this natural diminishing returns property. Because the data defining these functions, as well as the decisions made with the compute…
Recent deep learning approaches for representation learning on graphs follow a neighborhood aggregation procedure. We analyze some important properties of these models, and propose a strategy to overcome those. In particular, the range of "neighboring" nodes that a node’s representation draws from s…
We demonstrate that a very deep ResNet with stacked modules that have one neuron per hidden layer and ReLU activation functions can uniformly approximate any Lebesgue integrable function in d dimensions, i.e. \ell_1(R^d). Due to the identity mapping inherent to ResNets, our network has alternating l…
Optimal Transport has recently gained interest in machine learning for applications ranging from domain adaptation to sentence similarities or deep learning. Yet, its ability to capture frequently occurring structure beyond the "ground metric" is limited. In this work, we develop a nonlinear general…
Optimization of high-dimensional black-box functions is an extremely challenging problem. While Bayesian optimization has emerged as a popular approach for optimizing black-box functions, its applicability has been limited to low-dimensional problems due to its computational and statistical challeng…
Learning image similarity metrics in an end-to-end fashion with deep networks has demonstrated excellent results on tasks such as clustering and retrieval. However, current methods, all focus on a very local view of the data. In this paper, we propose a new metric learning scheme, based on structure…
We introduce a framework for model learning and planning in stochastic domains with continuous state and action spaces and non-Gaussian transition models. It is efficient because (1) local models are estimated only when the planner requires them; (2) the planner focuses on the most relevant states t…
Entropy Search (ES) and Predictive Entropy Search (PES) are popular and empirically successful Bayesian Optimization techniques. Both rely on a compelling information-theoretic motivation, and maximize the information gained about the $\arg\max$ of the unknown function; yet, both are plagued by the…
We design finite antenna arrays for far-field sensing at multiple wavelengths, under two design paradigms. The first design paradigm is optimized for collection of measurements at multiple wavelengths, fusing these together for joint inference over an underlying scene. The second design paradigm is…
Efficiently aggregating data from different sources is a challenging problem, particularly when samples from each source are distributed differently. These differences can be inherent to the inference task or present for other reasons: sensors in a sensor network may be placed far apart, affecting t…
We study dual volume sampling, a method for selecting k columns from an n*m short and wide matrix (n <= k <= m) such that the probability of selection is proportional to the volume spanned by the rows of the induced submatrix. This method was proposed by Avron and Boutsidis (2013), who showed it to…
The optimal allocation of resources for maximizing influence, spread of information or coverage, has gained attention in the past years, in particular in machine learning and data mining. But in applications, the parameters of the problem are rarely known exactly, and using wrong parameters can lead…
We study a rich family of distributions that capture variable interactions significantly more expressive than those representable with low-treewidth or pairwise graphical models, or log-supermodular models. We call these cooperative graphical models. Yet, this family retains structure, which we care…
Learning the distance metric between pairs of examples is of great importance for learning and visual recognition. With the remarkable success from the state of the art convolutional neural networks, recent works have shown promising results on discriminatively training the networks to learn semanti…
Determinantal Point Processes (DPPs) are elegant probabilistic models of repulsion and diversity over discrete sets of items. But their applicability to large sets is hindered by expensive cubic-complexity matrix operations for basic tasks such as sampling. In light of this, we propose a new method…
The Nystrom method has long been popular for scaling up kernel methods. Its theoretical guarantees and empirical performance rely critically on the quality of the landmarks selected. We study landmark selection for Nystrom using Determinantal Point Processes (DPPs), discrete probability models that…
We study probability measures induced by set functions with constraints. Such measures arise in a variety of real-world settings, where prior knowledge, resource limitations, or other pragmatic considerations impose constraints. We consider the task of rapidly sampling from such constrained measures…
We present a framework for accelerating a spectrum of machine learning algorithms that require computation of \emphbilinear inverse forms u^T A^-1u, where A is a positive definite matrix and u a given vector. Our framework is built on Gauss-type quadrature and easily scales to large, sparse matrices…
Recently, there has been rising interest in Bayesian optimization – the optimization of an unknown function with assumptions usually expressed by a Gaussian Process (GP) prior. We study an optimization strategy that directly uses an estimate of the argmax of the function. This strategy offers both p…