The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks. This progress was enabled by datasets with billions of training examples. Similar benefits are yet to be unlocked for quantum chemistry, where the potential of deep learning is constrained by comparatively small datasets with 100k to 20M training examples. These datasets are limited in size because the labels are computed using the accurate (but computationally demanding) predictions of Density Functional Theory (DFT). Notably, prior DFT datasets were created using CPU supercomputers without leveraging hardware acceleration.

As annotations of data can be scarce in large-scale practical problems, leveraging unlabelled examples is one of the most important aspects of machine learning. This is the aim of semi-supervised learning. To benefit from the access to unlabelled data, it is natural to diffuse smoothly knowledge of labelled data to unlabelled one. This induces to the use of Laplacian regularization. Yet, current implementations of Laplacian regularization suffer from several drawbacks, notably the well-known curse of dimensionality.

Despite the remarkable empirical performance of Transformers, their theoretical understanding remains elusive. Here, we consider a deep multi-head self-attention network, that is closely related to Transformers yet analytically tractable. We develop a statistical mechanics theory of Bayesian learning in this model, deriving exact equations for the network's predictor statistics under the finite-width thermodynamic limit, i.e., N,P\rightarrow\infty, P/N \mathcal{O}(1), where N is the network width and P is the number of training examples. Our theory shows that the predictor statistics are expressed as a sum of independent kernels, each one pairing different "attention paths", defined as information pathways through different attention heads across layers. The kernels are weighted according to a "task-relevant kernel combination" mechanism that aligns the total kernel with the task labels.

Instruction tuning plays a crucial role in shaping the outputs of language models (LMs) to desired styles. In this work, we propose a simple yet effective method, Instruction Modelling (IM), which trains LMs by applying a loss function to the instruction and prompt part rather than solely to the output part. Through experiments across 21 diverse benchmarks, we show that, in many scenarios, IM can effectively improve the LM performance on both NLP tasks (e.g., MMLU, TruthfulQA, and HumanEval) and open-ended generation benchmarks (e.g., MT-Bench and AlpacaEval). Remarkably, in the most advantageous case, IM boosts model performance on AlpacaEval 1.0 by over 100%. We identify two key factors influencing the effectiveness of IM: (1) The ratio between instruction length and output length in the training data; and (2) The number of training examples.

Estimating the homography between two images is crucial for mid- or high-level vision tasks, such as image stitching and fusion. However, using supervised learning methods is often challenging or costly due to the difficulty of collecting ground-truth data. In response, unsupervised learning approaches have emerged. Most early methods, though, assume that the given image pairs are from the same camera or have minor lighting differences. Consequently, while these methods perform effectively under such conditions, they generally fail when input image pairs come from different domains, referred to as multimodal image pairs.To address these limitations, we propose AltO, an unsupervised learning framework for estimating homography in multimodal image pairs. Our method employs a two-phase alternating optimization framework, similar to Expectation-Maximization (EM), where one phase reduces the geometry gap and the other addresses the modality gap.

Within months of birth, children develop meaningful expectations about the world around them. How much of this early knowledge can be explained through generic learning mechanisms applied to sensory data, and how much of it requires more substantive innate inductive biases? Addressing this fundamental question in its full generality is currently infeasible, but we can hope to make real progress in more narrowly defined domains, such as the development of high-level visual categories, thanks to improvements in data collecting technology and recent progress in deep learning. In this paper, our goal is precisely to achieve such progress by utilizing modern self-supervised deep learning methods and a recent longitudinal, egocentric video dataset recorded from the perspective of three young children (Sullivan et al., 2020). Our results demonstrate the emergence of powerful, high-level visual representations from developmentally realistic natural videos using generic self-supervised learning objectives.

Despite the empirical successes of self-supervised learning (SSL) methods, it is unclear what characteristics of their representations lead to high downstream accuracies. In this work, we characterize properties that SSL representations should ideally satisfy. Specifically, we prove necessary and sufficient conditions such that for any task invariant to given data augmentations, probes (e.g., linear or MLP) trained on that representation attain perfect accuracy. These requirements lead to a unifying conceptual framework for improving existing SSL methods and deriving new ones. For contrastive learning, our framework prescribes simple but significant improvements to previous methods such as using asymmetric projection heads. For non-contrastive learning, we use our framework to derive a simple and novel objective.

We introduce Condition-Aware Self-Supervised Learning Representation (CA-SSLR), a generalist conditioning model broadly applicable to various speech-processing tasks. Compared to standard fine-tuning methods that optimize for downstream models, CA-SSLR integrates language and speaker embeddings from earlier layers, making the SSL model aware of the current language and speaker context.This approach reduces the reliance on the input audio features while preserving the integrity of the base SSLR. CA-SSLR improves the model's capabilities and demonstrates its generality on unseen tasks with minimal task-specific tuning. Our method employs linear modulation to dynamically adjust internal representations, enabling fine-grained adaptability without significantly altering the original model behavior. Experiments show that CA-SSLR reduces the number of trainable parameters, mitigates overfitting, and excels in under-resourced and unseen tasks.

Federated Learning (FL) is a distributed machine learning framework that trains accurate global models while preserving clients' privacy-sensitive data. However, most FL approaches assume that clients possess labeled data, which is often not the case in practice. Federated Semi-Supervised Learning (FSSL) addresses this label deficiency problem, targeting situations where only the server has a small amount of labeled data while clients do not. However, a significant performance gap exists between Centralized Semi-Supervised Learning (SSL) and FSSL. This gap arises from confirmation bias, which is more pronounced in FSSL due to multiple local training epochs and the separation of labeled and unlabeled data.

Inspired by recent work on learning with distribution shift, we give a general outlier removal algorithm called iterative polynomial filtering and show a number of striking applications for supervised learning with contamination: (1) We show that any function class that can be approximated by low-degree polynomials with respect to a hypercontractive distribution can be efficiently learned under bounded contamination (also known as nasty noise). This is a surprising resolution to a longstanding gap between the complexity of agnostic learning and learning with contamination, as it was widely believed that low-degree approximators only implied tolerance to label noise. (2) For any function class that admits the (stronger) notion of sandwiching approximators, we obtain near-optimal learning guarantees even with respect to heavy additive contamination, where far more than $1/2$ of the training set may be added adversarially. Prior related work held only for regression and in a list-decodable setting. (3) We obtain the first efficient algorithms for tolerant testable learning of functions of halfspaces with respect to any fixed log-concave distribution. Even the non-tolerant case for a single halfspace in this setting had remained open. These results significantly advance our understanding of efficient supervised learning under contamination, a setting that has been much less studied than its unsupervised counterpart.