most citedAn Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules

28 citations · 28 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2021★ 28 cited

An Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules

Xufei Wang, Yuanda Xu, Han Zheng +1

An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often ne…