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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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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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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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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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow von Bosia, Francesco, Zheng, Peikun, Vaucher, Alain, Weymuth, Thomas, Dral, Pavlo O., Reiher, Markus

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

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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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Real-time feedback from iterative electronic structure calculations von Vaucher, Alain C., Haag, Moritz P., Reiher, Markus

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

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Integrated Reaction Path Processing from Sampled Structure Sequences von Heuer, Michael A, Vaucher, Alain C, Haag, Moritz P, Reiher, Markus

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Interactive Chemical Reactivity Exploration von Haag, Moritz P., Vaucher, Alain C., Bosson, Maël, Redon, Stéphane, Reiher, Markus

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