DENOISING DIFFUSION MODEL FOR COARSE-GRAINED MOLECULAR DYNAMICS

摘要

A computing system including a processor configured to receive atomistic molecular dynamics simulation data of training-time conformers of an atomistic structure of a molecule. The processor is further configured to compute coarse-grained molecular dynamics simulation data based at least in part on the atomistic molecular dynamics simulation data. The coarse-grained molecular dynamics simulation data is computed at least in part by converting the atomistic structure into a coarse-grained structure. The processor is further configured to train a denoising diffusion model using the coarse-grained molecular dynamics simulation data. At the denoising diffusion model, the processor is further configured to receive a runtime conformer of the coarse-grained structure and generate a coarse-grained force field estimate associated with the runtime conformer. The processor is further configured to output the coarse-grained force field estimate to a molecular dynamics simulation module and generate a molecular dynamics simulation based on the coarse-grained force field estimate.