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20232026
most citedHierarchical Gaussian Process-Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Spaces

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cond-mat.mes-hall2023

Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics

Zhou Yu, Enrique R. Batista, Ping Yang +1

The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and th…