適用於公開取用強制性政策的文章 - Rodrigo A. Vargas-Hernandez瞭解詳情
未在任何資料庫公開的文章：1
Assessing Gaussian process regression and permutationally invariant polynomial approaches to represent high-dimensional potential energy surfaces
C Qu, Q Yu, BL Van Hoozen Jr, JM Bowman, RA Vargas-Hernández
Journal of chemical theory and computation 14 (7), 3381-3396, 2018
授權規定： US National Science Foundation, Natural Sciences and Engineering Research …
在某個資料庫公開的文章：13
Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy
A Kamath, RA Vargas-Hernández, RV Krems, T Carrington Jr, S Manzhos
The Journal of chemical physics 148 (24), 241702, 2018
授權規定： Natural Sciences and Engineering Research Council of Canada
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models
RA Vargas-Hernández
The Journal of Physical Chemistry A 124 (20), 4053-4061, 2020
授權規定： Natural Sciences and Engineering Research Council of Canada
Extrapolating quantum observables with machine learning: Inferring multiple phase transitions from properties of a single phase
RA Vargas-Hernández, J Sous, M Berciu, RV Krems
Physical review letters 121 (25), 255702, 2018
授權規定： Natural Sciences and Engineering Research Council of Canada
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics
RA Vargas-Hernández, Y Guan, DH Zhang, RV Krems
New Journal of Physics 21 (2), 022001, 2019
授權規定： Natural Sciences and Engineering Research Council of Canada, Chinese Academy …
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
S Pablo-García, S Morandi, RA Vargas-Hernández, K Jorner, Ž Ivković, ...
Nature Computational Science, 1-10, 2023
授權規定： Swiss National Science Foundation, Banking Foundation "la Caixa", Swedish …
Six-dimensional potential energy surface for NaK–NaK collisions: Gaussian process representation with correct asymptotic form
A Christianen, T Karman, RA Vargas-Hernández, GC Groenenboom, ...
The Journal of chemical physics 150 (6), 064106, 2019
授權規定： Natural Sciences and Engineering Research Council of Canada
Machine-learning-corrected quantum dynamics calculations
A Jasinski, J Montaner, RC Forrey, BH Yang, PC Stancil, N Balakrishnan, ...
Phys. Rev. Research 2 (3), 032051(R), 2020
授權規定： US National Science Foundation, US National Aeronautics and Space …
Fully differentiable optimization protocols for non-equilibrium steady states
RA Vargas-Hernández, RTQ Chen, KA Jung, P Brumer
New Journal of Physics 23 (12), 123006, 2021
授權規定： US Department of Defense
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
RA Vargas–Hernández, K Jorner, R Pollice, A Aspuru–Guzik
The Journal of Chemical Physics 158 (10), 104801, 2023
授權規定： Swiss National Science Foundation
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables
RA Vargas-Hernández, C Chuang, P Brumer
The Journal of chemical physics 155 (23), 234109, 2021
授權規定： US Department of Defense
Engineering extended Hubbard models with Zeeman excitations of ultracold Dy atoms
RA Vargas-Hernández, RV Krems
Journal of Physics B: Atomic, Molecular and Optical Physics 49 (23), 235501, 2016
授權規定： Natural Sciences and Engineering Research Council of Canada
A Foundational Model for Reaction Networks on Metal Surfaces
S Morandi, O Loveday, T Renningholtz, S Pablo-García, ...
授權規定： Swiss National Science Foundation, European Commission
Quantum walks assisted by particle-number fluctuations
RA Vargas–Hernández, RV Krems
Physical Review A 98 (2), 022107, 2018
授權規定： Natural Sciences and Engineering Research Council of Canada
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