Generative molecular dynamics

Journal article, 2026

Understanding biomolecular function depends on bridging experimental observables with models that capture structural, stationary, and dynamical properties. Molecular dynamics (MD) simulations, in principle provide a bridge, but the sampling problem remains a fundamental roadblock toward this goal. In this mini-review, I outline recent progress in the area of Generative MD (GenMD)—an approach where generative AI (GenAI) is used to mimic the statistical distributions resulting from MD simulations, which are inaccessible using current numerical algorithms. Here, I highlight a few exemplars of GenMD and then outline open problems and current limitations.