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20182022
most citedForces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations

170 citations · 206 across the 2 of their papers we have counts for

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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…

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…