Ting Liang

CGNEP‐MB‐pol: A Single‐Site Coarse‐Grained Machine Learning Potential for Water

A CG machine learning potential for water, named CGNEP‐MB‐pol, is introduced, which integrates a one‐molecule to one‐bead mapping with the neuroevolution potential (NEP) framework and MB‐pol reference data, thereby aiming to alleviate, within the liquid‐water and ice‐Ih states examined here, the state dependence and limited transferability that often constrain conventional CG models.