Preprint
Oct 2026
Foundation-Model Supervision of Distilled Potentials for Million-Atom Molecular Dynamics
An exact equivariant foundation model is used, MACE-MPA-0, to check every atom of million-atom production simulations, reorganizing two-layer MACE inference into a receiver-chunked three-pass schedule that keeps no per-edge intermediates resident and reduces the marginal memory per atom 340-fold.
Xiao-Qing Liu, Yang-Shuai Wang, Lei Shen
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