36 citations · 108 across the 13 of their papers we have counts for
3 papers · 1 filter
From Energy-Force Weighting to Primal-Dual Optimization of Machine-Learned Interatomic Potentials
Chenyu Wang, Yangshuai Wang, Lei Zhang
Machine-learned interatomic potentials are commonly fitted by weighted-sum scalarization, which combines energy and force errors in a single loss. A nominal weight, however, identi…
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
Yangshuai Wang, James R. Kermode, Christoph Ortner +1
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and comp…
Adaptive Multigrid Strategy for Geometry Optimization of Large-Scale Three Dimensional Molecular Mechanics
Kejie Fu, Mingjie Liao, Yangshuai Wang +2
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achi…