Rodrigo A. Vargas–Hernández

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

Aditya Kamath, Rodrigo A. Vargas–Hernández, Roman V. Krems et al. · The Journal of Chemical Physics · 2018 · 243 citations

Natural Sciences, Chemistry, Physics +17

Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models

Rodrigo A. Vargas–Hernández · The Journal of Physical Chemistry A · 2020 · 208 citations · Full text

Natural Sciences, Chemistry, Materials Science +16

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces

Chen Qu, Qi Yu, Brian L. Van Hoozen et al. · Journal of Chemical Theory and Computation · 2018 · 105 citations

Natural Sciences, Chemistry, Computer Science +15

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

Sergio Pablo‐García, Santiago Morandi, Rodrigo A. Vargas–Hernández et al. · Nature Computational Science · 2023 · 104 citations · Full text

Natural Sciences, Chemical Engineering, Chemistry +17

Extrapolating Quantum Observables with Machine Learning: Inferring Multiple Phase Transitions from Properties of a Single Phase

Rodrigo A. Vargas–Hernández, John Sous, Mona Berciu et al. · Physical Review Letters · 2018 · 71 citations · Full text

Natural Sciences, Computer Science, Physics +14