170 citations · 818 across the 28 of their papers we have counts for
3 papers · 1 filter
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
Xiang Fu, Zhenghao Wu, Wujie Wang +4
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace…
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…
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
Simon Axelrod, Rafael Gomez-Bombarelli
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D stru…