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 | 104 | 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 | 55 | 2018 |

Interactive Chemical Reactivity Exploration MP Haag, AC Vaucher, M Bosson, S Redon, M Reiher ChemPhysChem 15 (15), 3301-3319, 2014 | 38 | 2014 |

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 | 34 | 2019 |

Real‐time feedback from iterative electronic structure calculations AC Vaucher, MP Haag, M Reiher Journal of computational chemistry 37 (9), 805-812, 2016 | 17 | 2016 |

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 | 16 | 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 | 16 | 2017 |

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 | 16 | 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 | 15 | 2016 |

Minimum Energy Paths and Transition States by Curve Optimization AC Vaucher, M Reiher Journal of chemical theory and computation 14 (6), 3091-3099, 2018 | 8 | 2018 |

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 | 7 | 2018 |

Automated extraction of chemical synthesis actions from experimental procedures AC Vaucher, F Zipoli, J Geluykens, VH Nair, P Schwaller, T Laino ChemRxiv, 2020 | 3 | 2020 |

Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks P Schwaller, D Probst, AC Vaucher, VH Nair, T Laino, JL Reymond ChemRxiv, 2019 | 3 | 2019 |

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ... ChemRxiv, 2020 | 1 | 2020 |

Two Bronze Medals for Switzerland at the 46th International Chemistry Olympiad in Hanoi, Vietnam PE Ludwig, AC Vaucher, TP Lê, Y Suter CHIMIA International Journal for Chemistry 69 (1), 71-72, 2015 | 1 | 2015 |

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

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

SCINE READUCT 1.0. 0 C BRUNKEN, JAN UNSLEBER, A VAUCHER, M REIHER | | 2019 |

Providing real-time feedback to a user from states of a model physical system via a surrogate function M REIHER, H Moritz, A VAUCHER US Patent App. 15/765,125, 2018 | | 2018 |

Interactive Control of Quantum Mechanical Calculations in Chemistry AC Vaucher ETH Zurich, 2018 | | 2018 |