Ab Initio Accuracy Beyond the Cutoff: Distributed Message-Passing Equivariant Attention at Tens-of-Millions-of-Atom Scale

arXiv:2611.06122v1 Announce Type: cross Abstract: 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…

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