83 citations · 106 across the 2 of their papers we have counts for
2 papers
cs.CE2021★ 23 cited
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery
Peiyuan Gao, Xiu Yang, Yu-Hang Tang +5
The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox…
cond-mat.mtrl-sci2021★ 83 cited
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations
Gihan Panapitiya, Michael Girard, Aaron Hollas +3
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are…