Kavli Affiliate: David T. Limmer | First 5 Authors: Jorge L. Rosa-Raíces, Jorge L. Rosa-Raíces, , , | Summary: We propose a method to compute free energies from nonadiabatic alchemical transformations using diffusion-denoising generative models. The method, nonadiabatic force matching, hinges on estimating — rather than minimizing — the dissipation along an alchemical transition as […]
Continue.. Nonadiabatic force matching for alchemical free-energy estimation