Preprint
Nov 2026
Ab Initio Accuracy Beyond the Cutoff: Distributed Message-Passing Equivariant Attention at Tens-of-Millions-of-Atom Scale
Molecular dynamics predicts molecular motion from atomic forces and trajectory integration. Density functional theory (DFT) provides first-principles forces, but its $O(N^3)$ cost limits simulations to thousands of atoms; empirical force fields scale to millions but miss bond breaking and charge transfer. Equivariant m...
Allex Kan, Jia Zhang, Hao Yin et al.
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