180 citations · 526 across the 7 of their papers we have counts for
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physics.comp-ph2022★ 170 cited
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…
physics.chem-ph2022★ 36 cited
Learning Pair Potentials using Differentiable Simulations
Wujie Wang, Zhenghao Wu, Rafael Gómez-Bombarelli
Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interaction…
cs.LG2022★ 23 cited
Generative Coarse-Graining of Molecular Conformations
Wujie Wang, Minkai Xu, Chen Cai +5
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, s…