Score dynamics: scaling molecular dynamics with picosecond timesteps via conditional diffusion model

arXiv:2310.01678v3 Announce Type: replace-cross
Abstract: We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around scores, or derivatives of the transition log-probability with respect to the dynamical degrees of freedom. The latter play the same role as force fields in MD but are used in denoising diffusion probability models to generate discrete transitions of the dynamical variables in an SD timestep, which can be orders of magnitude …

abstract arxiv cs.lg derivatives diffusion diffusion model dynamics evolution framework freedom general molecular dynamics operators physics.comp-ph probability scaling simulations transition type via