Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy
Kamath, Aditya, Vargas-Hernández, Rodrigo A, Krems, Roman V, Carrington, Jr, Tucker, Manzhos, Sergei
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces
Qu, Chen, Yu, Qi, Van Hoozen, Brian L, Bowman, Joel M, Vargas-Hernández, Rodrigo A
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
Six-dimensional potential energy surface for NaK-NaK collisions: Gaussian process representation with correct asymptotic form
Christianen, Arthur, Karman, Tijs, Vargas-Hernández, Rodrigo A, Groenenboom, Gerrit C, Krems, Roman V
Published in The Journal of chemical physics (14.02.2019)
Published in The Journal of chemical physics (14.02.2019)
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Fully differentiable optimization protocols for non-equilibrium steady states
Vargas-Hernández, Rodrigo A, Chen, Ricky T Q, Jung, Kenneth A, Brumer, Paul
Published in New journal of physics (01.12.2021)
Published in New journal of physics (01.12.2021)
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Journal Article
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
Pablo-García, Sergio, Morandi, Santiago, Vargas-Hernández, Rodrigo A, Jorner, Kjell, Ivković, Žarko, López, Núria, Aspuru-Guzik, Alán
Published in Nature Computational Science (01.05.2023)
Published in Nature Computational Science (01.05.2023)
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Leveraging normalizing flows for orbital-free density functional theory
de Camargo, Alexandre, Chen, Ricky T Q, Vargas-Hernández, Rodrigo A
Published in Machine learning: science and technology (01.09.2024)
Published in Machine learning: science and technology (01.09.2024)
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Bayesian optimization for tuning and selecting hybrid-density functionals
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Journal Article
Fully differentiable optimization protocols for non-equilibrium steady states
Vargas-Hernández, Rodrigo A, Chen, Ricky T Q, Jung, Kenneth A, Brumer, Paul
Published in arXiv.org (23.11.2021)
Published in arXiv.org (23.11.2021)
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Journal Article
Inverse design of dissipative quantum steady-states with implicit differentiation
Vargas-Hernández, Rodrigo A, Chen, Ricky T. Q, Jung, Kenneth A, Brumer, Paul
Year of Publication 25.11.2020
Year of Publication 25.11.2020
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