2 papers
physics.comp-ph2025
Physical embedding machine learning force fields for organic systems
Junbao Hu, Dingyu Hou, Jian Jiang
Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems…
cond-mat.soft2023
Efficient Machine Learning Force Field for Large-Scale Molecular Simulations of Organic Systems
Junbao Hu, Liyang Zhou, Jian Jiang
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields ha…