most citedInsights into CO dimerization at electrified Cu interfaces from large-scale machine learning simulations

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cs.LG2026

UMA: A Family of Universal Models for Atoms

Brandon M. Wood, Misko Dzamba, Xiang Fu +15

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science includi…

cs.LG2025

Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching

Aaron Havens, Benjamin Kurt Miller, Bing Yan +10

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the fi…