35 accepted papers
Modern large language models (LLMs) excel at tasks that require storing and retrieving knowledge, such as factual recall and question answering. Transformers are central to this capability, thanks to their ability to encode information during training and retrieve it at inference. Existing theoretic…
Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks. Protein design provides a natural testbed: although machine learning (ML) methods achieve strong results, these are largely restricted …
The growing scale of deep learning models has rendered exhaustive hyperparameter (HP) optimization prohibitively expensive. A promising solution is the use of scale-aware HPs, which can enable direct transfer of optimal settings from small-scale grid searches to large models with minimal performance…
Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalit…
While foundation models have shown promise across a variety of fields, astronomy lacks a unified framework for joint modeling across its highly diverse data modalities. In this paper, we present AION-1, the first large-scale multimodal foundation family of models for astronomy. AION-1 enables arbitr…
Designing RNA molecules that interact with specific proteins is a critical challenge in experimental and computational biology. Existing computational approaches require a substantial amount of experimentally determined RNA sequences for each specific protein or a detailed knowledge of RNA structure…
Large language models have been successful at tasks involving basic forms of in-context reasoning, such as generating coherent language, as well as storing vast amounts of knowledge. At the core of the Transformer architecture behind such models are feed-forward and attention layers, which are often…
Recent probing studies reveal that large language models exhibit linear subspaces that separate true from false statements, yet the mechanism behind their emergence is unclear. We introduce a transparent, one-layer transformer toy model that reproduces such truth subspaces end-to-end and exposes one…
Transformers can implement both generalizable algorithms (e.g., induction heads) and simple positional shortcuts (e.g., memorizing fixed output positions). In this work, we study how the choice of pretraining data distribution steers a shallow transformer toward one behavior or the other. Focusing o…
We introduce in-context denoising, a task that refines the connection between attention-based architectures and dense associative memory (DAM) networks, also known as modern Hopfield networks. Using a Bayesian framework, we show theoretically and empirically that certain restricted denoising problem…
We study level set teleportation, an optimization routine which tries to accelerate gradient descent (GD) by maximizing the gradient norm over a level set of the objective. While teleportation intuitively speeds-up GD via bigger steps, current work lacks convergence theory for convex functions, guar…
Conditional diffusion models provide a natural framework for probabilistic prediction of dynamical systems and have been successfully applied to fluid dynamics and weather prediction. However, in many settings, the available information at a given time represents only a small fraction of what is nee…
Large language models have demonstrated an impressive ability to perform factual recall. Prior work has found that transformers trained on factual recall tasks can store information at a rate proportional to their parameter count. In our work, we show that shallow transformers can use a combination…
Adam has been shown to outperform gradient descent on large language models by a larger margin than on other tasks, but it is unclear why. We show that a key factor in this performance gap is the heavy-tailed class imbalance found in language tasks. When trained with gradient descent, the loss of in…
This work focuses on the training dynamics of one associative memory module storing outer products of token embeddings. We reduce this problem to the study of a system of particles, which interact according to properties of the data distribution and correlations between embeddings. Through theory an…
We introduce multiple physics pretraining (MPP), an autoregressive task-agnostic pretraining approach for physical surrogate modeling of spatiotemporal systems with transformers. In MPP, rather than training one model on a specific physical system, we train a backbone model to predict the dynamics o…
Learning arguably involves the discovery and memorization of abstract rules. The aim of this paper is to study associative memory mechanisms. Our model is based on high-dimensional matrices consisting of outer products of embeddings, which relates to the inner layers of transformer language models.…
Large language models based on transformers have achieved great empirical successes. However, as they are deployed more widely, there is a growing need to better understand their internal mechanisms in order to make them more reliable. These models appear to store vast amounts of knowledge from thei…
Unsupervised representation learning aims at describing raw data efficiently to solve various downstream tasks. It has been approached with many techniques, such as manifold learning, diffusion maps, or more recently self-supervised learning. Those techniques are arguably all based on the underlying…
Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theo…
The empirical success of deep convolutional networks on tasks involving high-dimensional data such as images or audio suggests that they can efficiently approximate certain functions that are well-suited for such tasks. In this paper, we study this through the lens of kernel methods, by considering…
In this paper, we tackle the computational efficiency of kernelized UCB algorithms in contextual bandits. While standard methods require a $\mathcal{O}(CT^3)$ complexity where $T$ is the horizon and the constant $C$ is related to optimizing the UCB rule, we propose an efficient contextual algorithm…
Single-index models are a class of functions given by an unknown univariate ``link'' function applied to an unknown one-dimensional projection of the input. These models are particularly relevant in high dimension, when the data might present low-dimensional structure that learning algorithms should…
Large-scale machine learning systems often involve data distributed across a collection of users. Federated learning algorithms leverage this structure by communicating model updates to a central server, rather than entire datasets. In this paper, we study stochastic optimization algorithms for a pe…
Several recent works have proposed a class of algorithms for the offline reinforcement learning (RL) problem that we will refer to as return-conditioned supervised learning (RCSL). RCSL algorithms learn the distribution of actions conditioned on both the state and the return of the trajectory. Then…
Deep networks are often considered to be more expressive than shallow ones in terms of approximation. Indeed, certain functions can be approximated by deep networks provably more efficiently than by shallow ones, however, no tractable algorithms are known for learning such deep models. Separately, a…
Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established statistical tools, such as MCMC. Neural networks may be used…
Many supervised learning problems involve high-dimensional data such as images, text, or graphs. In order to make efficient use of data, it is often useful to leverage certain geometric priors in the problem at hand, such as invariance to translations, permutation subgroups, or stability to small de…
We study the approximation power of Graph Neural Networks (GNNs) on latent position random graphs. In the large graph limit, GNNs are known to converge to certain ``continuous'' models known as c-GNNs, which directly enables a study of their approximation power on random graph models. In the absence…
We study properties of Graph Convolutional Networks (GCNs) by analyzing their behavior on standard models of random graphs, where nodes are represented by random latent variables and edges are drawn according to a similarity kernel. This allows us to overcome the difficulties of dealing with discre…
We propose a new point of view for regularizing deep neural networks by using the norm of a reproducing kernel Hilbert space (RKHS). Even though this norm cannot be computed, it admits upper and lower approximations leading to various practical strategies. Specifically, this perspective (i) provides…
State-of-the-art neural networks are heavily over-parameterized, making the optimization algorithm a crucial ingredient for learning predictive models with good generalization properties. A recent line of work has shown that in a certain over-parameterized regime, the learning dynamics of gradient d…
In this paper, we study deep signal representations that are near-invariant to groups of transformations and stable to the action of diffeomorphisms without losing signal information. This is achieved by generalizing the multilayer kernel introduced in the context of convolutional kernel networks an…
Stochastic optimization algorithms with variance reduction have proven successful for minimizing large finite sums of functions. Unfortunately, these techniques are unable to deal with stochastic perturbations of input data, induced for example by data augmentation. In such cases, the objective is n…
Audio segmentation is an essential problem in many audio signal processing tasks, which tries to segment an audio signal into homogeneous chunks. Rather than separately finding change points and computing similarities between segments, we focus on joint segmentation and clustering, using the framewo…