Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions
Qiang Zhu, Qingqing Jia, Ziteng Liu, Yang Ge, Xu Gu, Ziyi Cui, Mengting Fan, Jing Ma · Physical Chemistry Chemical Physics · 2022
-carboxylic acids with the number of carbons ranging from 2 to 14 and 54 kinds of organic solvent. It is easy to apply the present method to arbitrary sized systems and give a transferable atom-based partition coefficient.