GuacaMol: Benchmarking Models for de Novo Molecular Design
Brown, Nathan, Fiscato, Marco, Segler, Marwin H.S, Vaucher, Alain C
Published in Journal of chemical information and modeling (25.03.2019)
Published in Journal of chemical information and modeling (25.03.2019)
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Journal Article
Prediction of chemical reaction yields using deep learning
Schwaller, Philippe, Vaucher, Alain C, Laino, Teodoro, Reymond, Jean-Louis
Published in Machine learning: science and technology (01.03.2021)
Published in Machine learning: science and technology (01.03.2021)
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Journal Article
Automated extraction of chemical synthesis actions from experimental procedures
Vaucher, Alain C., Zipoli, Federico, Geluykens, Joppe, Nair, Vishnu H., Schwaller, Philippe, Laino, Teodoro
Published in Nature communications (17.07.2020)
Published in Nature communications (17.07.2020)
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Journal Article
Inferring experimental procedures from text-based representations of chemical reactions
Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro
Published in Nature communications (06.05.2021)
Published in Nature communications (06.05.2021)
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Journal Article
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality
Amabilino, Silvia, Bratholm, Lars A, Bennie, Simon J, Vaucher, Alain C, Reiher, Markus, Glowacki, David R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.05.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.05.2019)
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Journal Article
Unbiasing Retrosynthesis Language Models with Disconnection Prompts
Thakkar, Amol, Vaucher, Alain C., Byekwaso, Andrea, Schwaller, Philippe, Toniato, Alessandra, Laino, Teodoro
Published in ACS central science (26.07.2023)
Published in ACS central science (26.07.2023)
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Journal Article
Completion of partial chemical equations
Zipoli, Federico, Ayadi, Zeineb, Schwaller, Philippe, Laino, Teodoro, Vaucher, Alain C
Published in Machine learning: science and technology (01.06.2024)
Published in Machine learning: science and technology (01.06.2024)
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Journal Article
Standardizing chemical compounds with language models
Cretu, Miruna T, Toniato, Alessandra, Thakkar, Amol, Debabeche, Amin A, Laino, Teodoro, Vaucher, Alain C
Published in Machine learning: science and technology (01.09.2023)
Published in Machine learning: science and technology (01.09.2023)
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Journal Article
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Vaucher, Alain C, Reiher, Markus
Published in Journal of chemical theory and computation (14.03.2017)
Published in Journal of chemical theory and computation (14.03.2017)
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Journal Article
Minimum Energy Paths and Transition States by Curve Optimization
Vaucher, Alain C, Reiher, Markus
Published in Journal of chemical theory and computation (12.06.2018)
Published in Journal of chemical theory and computation (12.06.2018)
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Journal Article
Molecular Propensity as a Driver for Explorative Reactivity Studies
Vaucher, Alain C, Reiher, Markus
Published in Journal of chemical information and modeling (22.08.2016)
Published in Journal of chemical information and modeling (22.08.2016)
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Journal Article
Real-time feedback from iterative electronic structure calculations
Vaucher, Alain C., Haag, Moritz P., Reiher, Markus
Published in Journal of computational chemistry (05.04.2016)
Published in Journal of computational chemistry (05.04.2016)
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Journal Article
Integrated Reaction Path Processing from Sampled Structure Sequences
Heuer, Michael A, Vaucher, Alain C, Haag, Moritz P, Reiher, Markus
Published in Journal of chemical theory and computation (10.04.2018)
Published in Journal of chemical theory and computation (10.04.2018)
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Journal Article