most citedStatistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics

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stat.ML2023

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde +5

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with…