Using diffusion models and force matching to learn free-energy surfaces for molecular simulation
TimothyDuignan · x · 2026-10-28
Researcher Timothy Duignan outlines a molecular simulation pipeline: collect distributions of positions and forces, then use diffusion models and force matching to learn the free-energy surface. He says models already trained on quantum chemistry data can accurately simulate vast chemistry at nanometer/second scales, and the next step is generating datasets with those models to train coarse-grained models for larger scales.
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