2 papers
cond-mat.stat-mech2020
Computing Absolute Free Energy with Deep Generative Models
Xinqiang Ding, Bin Zhang
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it a…
physics.comp-ph2019
Path-accelerated molecular dynamics: Parallel-in-time integration using path integrals
Jorge L. Rosa-Raíces, Bin Zhang, Thomas F. Miller
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerate…