Search Results - "Vaucher, Alain C."

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

“…De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural…”
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Exploration of Reaction Pathways and Chemical Transformation Networks by Simm, Gregor N, Vaucher, Alain C, Reiher, Markus

“…For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic…”
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Prediction of chemical reaction yields using deep learning by Schwaller, Philippe, Vaucher, Alain C, Laino, Teodoro, Reymond, Jean-Louis

“…Artificial intelligence is driving one of the most important revolutions in organic chemistry. Multiple platforms, including tools for reaction prediction and…”
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Automated extraction of chemical synthesis actions from experimental procedures by Vaucher, Alain C., Zipoli, Federico, Geluykens, Joppe, Nair, Vishnu H., Schwaller, Philippe, Laino, Teodoro

“…Experimental procedures for chemical synthesis are commonly reported in prose in patents or in the scientific literature. The extraction of the details…”
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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation by Husch, Tamara, Vaucher, Alain C., Reiher, Markus

“…Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self‐consistent…”
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Inferring experimental procedures from text-based representations of chemical reactions by Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro

“…The experimental execution of chemical reactions is a context-dependent and time-consuming process, often solved using the experience collected over multiple…”
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Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality by Amabilino, Silvia, Bratholm, Lars A, Bennie, Simon J, Vaucher, Alain C, Reiher, Markus, Glowacki, David R

“…While the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies…”
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Mapping the space of chemical reactions using attention-based neural networks by Schwaller, Philippe, Probst, Daniel, Vaucher, Alain C., Nair, Vishnu H., Kreutter, David, Laino, Teodoro, Reymond, Jean-Louis

“…Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of…”
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Author Correction: Inferring experimental procedures from text-based representations of chemical reactions by Vaucher, Alain C., Schwaller, Philippe, Geluykens, Joppe, Nair, Vishnu H., Iuliano, Anna, Laino, Teodoro

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

“…Data-driven approaches to retrosynthesis are limited in user interaction, diversity of their predictions, and recommendation of unintuitive disconnection…”
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Leveraging infrared spectroscopy for automated structure elucidation by Alberts, Marvin, Laino, Teodoro, Vaucher, Alain C.

“…The application of machine learning models in chemistry has made remarkable strides in recent years. While analytical chemistry has received considerable…”
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Completion of partial chemical equations by Zipoli, Federico, Ayadi, Zeineb, Schwaller, Philippe, Laino, Teodoro, Vaucher, Alain C

“…Inferring missing molecules in chemical equations is an important task in chemistry and drug discovery. In fact, the completion of chemical equations with…”
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One Bronze Medal for Switzerland at the 48th International Chemistry Olympiad in Tbilisi, Georgia by Alain C. Vaucher

“…Four Swiss high school students participated in the 48th International Chemistry Olympiad (IChO), which took place from July 23 to August 1 in Tbilisi,…”
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Standardizing chemical compounds with language models by Cretu, Miruna T, Toniato, Alessandra, Thakkar, Amol, Debabeche, Amin A, Laino, Teodoro, Vaucher, Alain C

“…With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds accurately and consistently. Harmonized…”
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Machine intelligence for chemical reaction space by Schwaller, Philippe, Vaucher, Alain C., Laplaza, Ruben, Bunne, Charlotte, Krause, Andreas, Corminboeuf, Clemence, Laino, Teodoro

“…Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological…”
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Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy by Vaucher, Alain C, Reiher, Markus

“…The general procedure underlying Hartree–Fock and Kohn–Sham density functional theory calculations consists in optimizing orbitals for a self-consistent…”
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Minimum Energy Paths and Transition States by Curve Optimization by Vaucher, Alain C, Reiher, Markus

“…Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for…”
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Grand challenges on accelerating discovery in catalysis by Toniato, Alessandra, Vaucher, Alain C., Laino, Teodoro

“…Today, about 90% of all chemical processes employ in some stage catalysis with an enormous potential for additional impact in areas like energy, fuels, and…”
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Fast Customization of Chemical Language Models to Out-of-Distribution Data Sets by Toniato, Alessandra, Vaucher, Alain C., Lehmann, Marzena Maria, Luksch, Torsten, Schwaller, Philippe, Stenta, Marco, Laino, Teodoro

“…The world is on the verge of a new industrial revolution, and language models are poised to play a pivotal role in this transformative era. Their ability to…”
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Molecular Propensity as a Driver for Explorative Reactivity Studies by Vaucher, Alain C, Reiher, Markus

“…Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and the comparison of their energies. Already the setup…”
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