23 citations · 23 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…
physics.chem-ph2019
A New Approach For Learning Coarse-Grained Potentials with Application to Immiscible Fluids
Peiyuan Gao, Xiu Yang, Alexandre M. Tartakovsky
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are…