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Alain C. Vaucher
Alain C. Vaucher
IBM Research
Verified email at zurich.ibm.com
Title
Cited by
Cited by
Year
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
4162019
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
1402018
Prediction of Chemical Reaction Yields using Deep Learning
P Schwaller, AC Vaucher, T Laino, JL Reymond
ChemRxiv, 2020
1062020
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
1002021
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
822020
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
682019
Interactive Chemical Reactivity Exploration
MP Haag, AC Vaucher, M Bosson, S Redon, M Reiher
ChemPhysChem 15 (15), 3301-3319, 2014
632014
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
452018
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
362017
Minimum Energy Paths and Transition States by Curve Optimization
AC Vaucher, M Reiher
Journal of chemical theory and computation 14 (6), 3091-3099, 2018
292018
Real‐time feedback from iterative electronic structure calculations
AC Vaucher, MP Haag, M Reiher
Journal of computational chemistry 37 (9), 805-812, 2016
272016
Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions
AC Vaucher, P Schwaller, J Geluykens, VH Nair, A Iuliano, T Laino
ChemRxiv, 2020
262020
Molecular propensity as a driver for explorative reactivity studies
AC Vaucher, M Reiher
Journal of Chemical Information and Modeling 56 (8), 1470-1478, 2016
252016
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
232016
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
182022
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
132018
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
P Schwaller, AC Vaucher, T Laino, JL Reymond
ChemRxiv, 2020
82020
Ensemble model creation and selection
D PLUMBLEY, M SELLWOOD, M Fiscato, AC VAUCHER
US Patent App. 17/041,528, 2021
72021
Completion of Partial Reaction Equations
AC Vaucher, P Schwaller, T Laino
ChemRxiv, 2020
62020
qcscine/readuct: Release 4.0. 0
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
ETH Zurich, 2022
42022
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