GuacaMol: Benchmarking Models for de Novo Molecular Design von Brown, Nathan, Fiscato, Marco, Segler, Marwin H.S, Vaucher, Alain C

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Exploration of Reaction Pathways and Chemical Transformation Networks von Simm, Gregor N, Vaucher, Alain C, Reiher, Markus

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Prediction of chemical reaction yields using deep learning von Schwaller, Philippe, Vaucher, Alain C, Laino, Teodoro, Reymond, Jean-Louis

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Automated extraction of chemical synthesis actions from experimental procedures von Vaucher, Alain C., Zipoli, Federico, Geluykens, Joppe, Nair, Vishnu H., Schwaller, Philippe, Laino, Teodoro

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Inferring experimental procedures from text-based representations of chemical reactions von Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro

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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation von Husch, Tamara, Vaucher, Alain C., Reiher, Markus

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Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality von Amabilino, Silvia, Bratholm, Lars A, Bennie, Simon J, Vaucher, Alain C, Reiher, Markus, Glowacki, David R

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Mapping the space of chemical reactions using attention-based neural networks von Schwaller, Philippe, Probst, Daniel, Vaucher, Alain C., Nair, Vishnu H., Kreutter, David, Laino, Teodoro, Reymond, Jean-Louis

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Author Correction: Inferring experimental procedures from text-based representations of chemical reactions von Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro

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Leveraging infrared spectroscopy for automated structure elucidation von Alberts, Marvin, Laino, Teodoro, Vaucher, Alain C.

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Unbiasing Retrosynthesis Language Models with Disconnection Prompts von Thakkar, Amol, Vaucher, Alain C., Byekwaso, Andrea, Schwaller, Philippe, Toniato, Alessandra, Laino, Teodoro

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Grand challenges on accelerating discovery in catalysis von Toniato, Alessandra, Vaucher, Alain C., Laino, Teodoro

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Completion of partial chemical equations von Zipoli, Federico, Ayadi, Zeineb, Schwaller, Philippe, Laino, Teodoro, Vaucher, Alain C

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One Bronze Medal for Switzerland at the 48th International Chemistry Olympiad in Tbilisi, Georgia von Vaucher, Alain C.

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Machine intelligence for chemical reaction space von Schwaller, Philippe, Vaucher, Alain C., Laplaza, Ruben, Bunne, Charlotte, Krause, Andreas, Corminboeuf, Clemence, Laino, Teodoro

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Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy von Vaucher, Alain C, Reiher, Markus

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Minimum Energy Paths and Transition States by Curve Optimization von Vaucher, Alain C, Reiher, Markus

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Standardizing chemical compounds with language models von Cretu, Miruna T, Toniato, Alessandra, Thakkar, Amol, Debabeche, Amin A, Laino, Teodoro, Vaucher, Alain C

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Fast Customization of Chemical Language Models to Out-of-Distribution Data Sets von Toniato, Alessandra, Vaucher, Alain C., Lehmann, Marzena Maria, Luksch, Torsten, Schwaller, Philippe, Stenta, Marco, Laino, Teodoro

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Molecular Propensity as a Driver for Explorative Reactivity Studies von Vaucher, Alain C, Reiher, Markus

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