(115i) Data-Driven Backmapping of Coarse-Grained Simulations of Proteins and DNA

Data-driven modeling and deep learning present powerful tools that are opening up new paradigms and opportunities in the understanding, discovery, and design of soft and biological materials. I will describe approaches based on denoising diffusion models and flow matching to restore all-atom resolution to coarse-grained molecular dynamics simulations of proteins and DNA to help break the time scale barrier in biomolecular simulations.