233 citations · 488 across the 11 of their papers we have counts for
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physics.comp-ph2019★ 214 cited
Bayesian optimization for tuning and selecting hybrid-density functionals
Rodrigo A. Vargas-Hernández
The accuracy of some density functional (DF) models, widely used in material science, depends on empirical or free parameters which are commonly tuned using reference physical prop…
physics.comp-ph2019
Physical extrapolation of quantum observables by generalization with Gaussian Processes
Rodrigo A. Vargas-Hernández, Roman V. Krems
For applications in chemistry and physics, machine learning (ML) is generally used to solve one of three problems: interpolation, classification or clustering. These problems use i…