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Though data augmentation has become a standard component of deep neural network training, the underlying mechanism behind the effectiveness of these techniques remains poorly understood. In practice, augmentation policies are often chosen…

The reasoning capabilities of Large Language Models (LLMs) play a critical role in many downstream tasks, yet depend strongly on the quality of training data. Despite various proposed data construction methods, their practical utility in…

Coresets are small, weighted summaries of larger datasets, aiming at providing provable error bounds for machine learning (ML) tasks while significantly reducing the communication and computation costs. To achieve a better trade-off between…

A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…

The successful application of modern machine learning for time series classification is often hampered by limitations in quality and quantity of available training data. To overcome these limitations, available domain expert knowledge in…

In the past decades, most work in the area of data analysis and machine learning was focused on optimizing predictive models and getting better results than what was possible with existing models. To what extent the metrics with which such…

Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation…

Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…

Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them…

Advances in machine learning (ML) techniques have enabled the development of interatomic potentials that promise both the accuracy of first principles methods and the low-cost, linear scaling, and parallel efficiency of empirical…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

Compositional generalization (the ability to respond correctly to novel combinations of familiar components) is thought to be a cornerstone of intelligent behavior. Compositionally structured (e.g. disentangled) representations support this…

Linear mixed models (LMMs) are instrumental for regression analysis with structured dependence, such as grouped, clustered, or multilevel data. However, selection among the covariates--while accounting for this structured…

Continuous machine learning pipelines are common in industrial settings where models are periodically trained on data streams. Unfortunately, concept drifts may occur in data streams where the joint distribution of the data X and label y,…

Conformal prediction builds marginally valid prediction intervals that cover the unknown outcome of a randomly drawn test point with a prescribed probability. However, in practice, data-driven methods are often used to identify specific…

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

Machine learning potential enables molecular dynamics simulations of systems beyond the capability of classical force fields. The traditional approach to develop structural sets for training machine learning potential typically generate a…

Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatomic potentials (MLIPs). While already providing great…