Kavli Affiliate: David T. Limmer | First 5 Authors: Jorge L. Rosa-Raíces, Jorge L. Rosa-Raíces, , , | Summary: We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical switching process in terms of a nonadiabatic […]
Continue.. Nonadiabatic force matching for alchemical free-energy estimation