3 papers
physics.comp-ph2020
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
Jurgis Ruza, Wujie Wang, Daniel Schwalbe-Koda +3
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a p…
physics.comp-ph2020
Differentiable Molecular Simulations for Control and Learning
Wujie Wang, Simon Axelrod, Rafael Gómez-Bombarelli
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired t…
physics.chem-ph2018
Coarse-Graining Auto-Encoders for Molecular Dynamics
Wujie Wang, Rafael Gómez-Bombarelli
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of n…