Pennylane: Automatic differentiation of hybrid quantum-classical computations V Bergholm, J Izaac, M Schuld, C Gogolin, S Ahmed, V Ajith, MS Alam, ... arXiv preprint arXiv:1811.04968, 2018 | 905 | 2018 |

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 | 218 | 2018 |

Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models RA Vargas-Hernández The Journal of Physical Chemistry A 124 (20), 4053-4061, 2020 | 129 | 2020 |

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 | 98 | 2018 |

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 | 74 | 2018 |

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 | 65 | 2019 |

Modern applications of machine learning in quantum sciences A Dawid, J Arnold, B Requena, A Gresch, M Płodzień, K Donatella, ... arXiv preprint arXiv:2204.04198, 2022 | 58 | 2022 |

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 | 49 | 2019 |

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 | 29 | 2023 |

Differentiable quantum computational chemistry with PennyLane JM Arrazola, S Jahangiri, A Delgado, J Ceroni, J Izaac, A Száva, U Azad, ... arXiv preprint arXiv:2111.09967, 2021 | 21 | 2021 |

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 | 18 | 2020 |

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 | 16 | 2021 |

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 | 9 | 2023 |

Gaussian Processes with Spectral Delta kernel for higher accurate Potential Energy surfaces for large molecules RA Vargas-Hernández, JR Gardner arXiv preprint arXiv:2109.14074, 2021 | 4 | 2021 |

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 | 4 | 2021 |

Inverse design of dissipative quantum steady-states with implicit differentiation RA Vargas-Hernández, RTQ Chen, KA Jung, P Brumer arXiv preprint arXiv:2011.12808, 2020 | 4 | 2020 |

Physical extrapolation of quantum observables by generalization with Gaussian Processes RA Vargas-Hernández, RV Krems Machine Learning Meets Quantum Physics, 171-194, 2020 | 4 | 2020 |

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 | 3 | 2016 |

Applications of machine learning for solving complex quantum problems RA Vargas-Hernández University of British Columbia, 2018 | 2 | 2018 |

Quantum walks assisted by particle-number fluctuations RA Vargas–Hernández, RV Krems Physical Review A 98 (2), 022107, 2018 | 1 | 2018 |