Publication - Journal Article Graphical Gaussian process regression model for aqueous solvation free energy prediction of organic molecules in redox flow batteries

Journal Article

Physical Chemistry Chemical Physics, vol. 23, iss. 43, pp. 24892-24904, 2021

Authors

Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Andersen, Vijayakumar Murugesan, Aaron Hollas, Wei Wang

Abstract

Machine learning model pipeline for solvation free energy prediction of organic molecules.

Language English