most citedStatistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics

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cs.LG2023

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang +6

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accur…