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20222026
most citedForces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations

170 citations · 224 across the 4 of their papers we have counts for

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physics.chem-ph2026

Empowering Polymeric Materials Discovery by Artificial Intelligence

Chenyao Ma, Linda Zhang, Yuheng Chen +29

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionall…

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…