23 citations · 31 across the 3 of their papers we have counts for
3 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…
math.NA2018★ 8 cited
A data-driven framework for sparsity-enhanced surrogates with arbitrary mutually dependent randomness
Huan Lei, Jing Li, Peiyuan Gao +2
The challenge of quantifying uncertainty propagation in real-world systems is rooted in the high-dimensionality of the stochastic input and the frequent lack of explicit knowledge…
q-bio.BM2017
Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations
Xiu Yang, Huan Lei, Peiyuan Gao +3
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determine…