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cs.LG2026
Speculative Sampling For Faster Molecular Dynamics
Arthur Kosmala, Stephan Günnemann, Meng Gao +1
Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system…
cs.LG2025
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…