180 citations · 526 across the 7 of their papers we have counts for
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physics.comp-ph2020★ 63 cited
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★ 34 cited
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…