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Physics-informed machine learning of the correlation functions in bulk fluids
The Ornstein-Zernike (OZ) equation is the fundamental equation for pair correlation function computations in the modern integral equation theory for liquids.
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery
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 potentials in an organic redox flow battery.
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