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 | 760 | 2019 |

Prediction of Chemical Reaction Yields using Deep Learning P Schwaller, AC Vaucher, T Laino, JL Reymond ChemRxiv, 2020 | 252 | 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 | 244 | 2021 |

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 | 202 | 2018 |

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 | 165 | 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 | 94 | 2019 |

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 | 93 | 2022 |

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions AC Vaucher, P Schwaller, J Geluykens, VH Nair, A Iuliano, T Laino ChemRxiv, 2020 | 74 | 2020 |

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 | 73 | 2018 |

Interactive Chemical Reactivity Exploration MP Haag, AC Vaucher, M Bosson, S Redon, M Reiher ChemPhysChem 15 (15), 3301-3319, 2014 | 69 | 2014 |

Minimum Energy Paths and Transition States by Curve Optimization AC Vaucher, M Reiher Journal of chemical theory and computation 14 (6), 3091-3099, 2018 | 45 | 2018 |

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 | 45 | 2017 |

Real‐time feedback from iterative electronic structure calculations AC Vaucher, MP Haag, M Reiher Journal of computational chemistry 37 (9), 805-812, 2016 | 34 | 2016 |

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty P Schwaller, AC Vaucher, T Laino, JL Reymond ChemRxiv, 2020 | 27 | 2020 |

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 | 27 | 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 |

Unbiasing Retrosynthesis Language Models with Disconnection Prompts A Thakkar, AC Vaucher, A Byekwaso, P Schwaller, A Toniato, T Laino ACS Central Science, 2022 | 17 | 2022 |

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 | 17 | 2018 |

Ensemble model creation and selection D PLUMBLEY, M SELLWOOD, M Fiscato, AC VAUCHER US Patent App. 17/041,528, 2021 | 16 | 2021 |

Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions O Schilter, A Vaucher, P Schwaller, T Laino Digital Discovery 2 (3), 728-735, 2023 | 15 | 2023 |