Guacamol: benchmarking models for de novo molecular design N Brown, M Fiscato, MHS Segler, AC Vaucher Journal of chemical information and modeling 59 (3), 1096-1108, 2019 | 544 | 2019 |

Exploration of Reaction Pathways and Chemical Transformation Networks GN Simm, AC Vaucher, M Reiher The Journal of Physical Chemistry A 123 (2), 385-399, 2018 | 165 | 2018 |

Prediction of Chemical Reaction Yields using Deep Learning P Schwaller, AC Vaucher, T Laino, JL Reymond ChemRxiv, 2020 | 164 | 2020 |

Mapping the space of chemical reactions using attention-based neural networks P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ... Nature Machine Intelligence 3 (2), 144-152, 2021 | 150 | 2021 |

Automated extraction of chemical synthesis actions from experimental procedures AC Vaucher, F Zipoli, J Geluykens, VH Nair, P Schwaller, T Laino Nature communications 11 (1), 3601, 2020 | 115 | 2020 |

Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality S Amabilino, LA Bratholm, SJ Bennie, AC Vaucher, M Reiher, ... The Journal of Physical Chemistry A 123 (20), 4486-4499, 2019 | 78 | 2019 |

Interactive Chemical Reactivity Exploration MP Haag, AC Vaucher, M Bosson, S Redon, M Reiher ChemPhysChem 15 (15), 3301-3319, 2014 | 63 | 2014 |

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation T Husch, AC Vaucher, M Reiher International journal of quantum chemistry 118 (24), e25799, 2018 | 58 | 2018 |

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions AC Vaucher, P Schwaller, J Geluykens, VH Nair, A Iuliano, T Laino ChemRxiv, 2020 | 44 | 2020 |

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy AC Vaucher, M Reiher Journal of Chemical Theory and Computation 13 (3), 1219-1228, 2017 | 40 | 2017 |

Machine intelligence for chemical reaction space P Schwaller, AC Vaucher, R Laplaza, C Bunne, A Krause, C Corminboeuf, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1604, 2022 | 38 | 2022 |

Minimum Energy Paths and Transition States by Curve Optimization AC Vaucher, M Reiher Journal of chemical theory and computation 14 (6), 3091-3099, 2018 | 36 | 2018 |

Real‐time feedback from iterative electronic structure calculations AC Vaucher, MP Haag, M Reiher Journal of computational chemistry 37 (9), 805-812, 2016 | 29 | 2016 |

Molecular propensity as a driver for explorative reactivity studies AC Vaucher, M Reiher Journal of Chemical Information and Modeling 56 (8), 1470-1478, 2016 | 25 | 2016 |

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies AH Mühlbach, AC Vaucher, M Reiher Journal of chemical theory and computation 12 (3), 1228-1235, 2016 | 24 | 2016 |

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty P Schwaller, AC Vaucher, T Laino, JL Reymond ChemRxiv, 2020 | 16 | 2020 |

Integrated Reaction Path Processing from Sampled Structure Sequences MA Heuer, AC Vaucher, MP Haag, M Reiher Journal of chemical theory and computation 14 (4), 2052-2062, 2018 | 14 | 2018 |

Ensemble model creation and selection D PLUMBLEY, M SELLWOOD, M Fiscato, AC VAUCHER US Patent App. 17/041,528, 2021 | 12 | 2021 |

qcscine/sparrow: Release 3.0. 0 F Bosia, T Husch, CH Müller, S Polonius, JG Sobez, M Steiner, ... ETH Zurich, Laboratory of Physical Chemistry, 2021 | 6 | 2021 |

Completion of Partial Reaction Equations AC Vaucher, P Schwaller, T Laino ChemRxiv, 2020 | 6 | 2020 |