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Compressing integer keys is a fundamental operation among multiple communities, such as database management (DB), information retrieval (IR), and high-performance computing (HPC). Recent advances in \emph{learned indexes} have inspired the…
Recent years have witnessed the rapid advancements of large language models (LLMs) and their expanding applications, leading to soaring demands for computational resources. The widespread adoption of test-time scaling further intensifies…
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…
The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate…
Despite rapid advancements, machine learning, particularly deep learning, is hindered by the need for large amounts of labeled data to learn meaningful patterns without overfitting and immense demands for computation and storage, which…
It is well-known in the field of lossless data compression that probabilistic next-symbol prediction can be used to compress sequences of symbols. Deep neural networks are able to capture rich dependencies in data, offering a powerful means…
Local curvature of potential energy surfaces is critical for predicting certain experimental observables of molecules and materials from first principles, yet it remains far beyond reach for complex systems. In this work, we introduce a…
Contrastive Language-Image Pre-training (CLIP) has achieved widely applications in various computer vision tasks, e.g., text-to-image generation, Image-Text retrieval and Image captioning. However, CLIP suffers from high memory and…
Machine learning interatomic potentials (MLIPs) enable accurate atomistic modelling, but reliable uncertainty quantification (UQ) remains elusive. In this study, we investigate two UQ strategies, ensemble learning and D-optimality, within…
Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and…
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate, referred to as the potential of mean force…
Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a…
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
Data is the cornerstone of large language models (LLMs), but not all data is useful for model learning. Carefully selected data can better elicit the capabilities of LLMs with much less computational overhead. Most methods concentrate on…
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…
We present an efficient coresets-based neural network compression algorithm that sparsifies the parameters of a trained fully-connected neural network in a manner that provably approximates the network's output. Our approach is based on an…
Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to…
The volume of data and the velocity with which it is being generated by com- putational experiments on high performance computing (HPC) systems is quickly outpacing our ability to effectively store this information in its full fidelity.…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…