Allex Kan

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...