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Philippe Schwaller

Observed names: Schwaller P, Schwaller, Philippe
Institutions: Formation Continue UNIL-EPFL, Institute of Chemical and Engineering Sciences, IBM Research - Zurich, NCCR Chemical Biology - Visualisation and Control of Biological Processes Using Chemistry, Centre d'Imagerie BioMedicale, NCCR Catalysis, École Polytechnique Fédérale de Lausanne, University of Lausanne
Observed institutions: University of Pisa, University of Bern, IBM (United States), University of Cambridge, IBM (Germany), Formation Continue UNIL-EPFL, Institute of Chemical and Engineering Sciences, IBM Research - Zurich, NCCR Chemical Biology - Visualisation and Control of Biological Processes Using Chemistry, Centre d'Imagerie BioMedicale, NCCR Catalysis, École Polytechnique Fédérale de Lausanne, University of Lausanne
ORCID: 0000-0003-3046-6576
Observed ORCID: 0000-0003-3046-6576
OpenAlex ID: A5028051805
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
2018 · Nicolas Mounet, Marco Gibertini, et al. · Nature Nanotechnology · 1,832
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Augmenting large language models with chemistry tools
2024 · Andres M. Bran, Sam Cox, et al. · Nature Machine Intelligence · 1,106
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Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
2019 · Philippe Schwaller, Teodoro Laino, et al. · ACS Central Science · 1,076
Artificial intelligence for natural product drug discovery
2023 · Michael W. Mullowney, Katherine R. Duncan, et al. · Nature Reviews Drug Discovery · 503
“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
2018 · Philippe Schwaller, Théophile Gaudin, et al. · Chemical Science · 448
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Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
2020 · Philippe Schwaller, Riccardo Petraglia, et al. · Chemical Science · 412
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Leveraging large language models for predictive chemistry
2024 · Kevin Maik Jablonka, Philippe Schwaller, et al. · Nature Machine Intelligence · 405
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Mapping the space of chemical reactions using attention-based neural networks
2021 · Philippe Schwaller, Daniel Probst, et al. · Nature Machine Intelligence · 360
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
2021 · Philippe Schwaller, Benjamin Hoover, et al. · Science Advances · 300
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Prediction of chemical reaction yields using deep learning
2021 · Philippe Schwaller, Alain C Vaucher, et al. · Machine Learning Science and Technology · 295
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SELFIES and the future of molecular string representations
2022 · Mario Krenn, Qianxiang Ai, et al. · Patterns · 268
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14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon
2023 · Kevin Maik Jablonka, Qianxiang Ai, et al. · Digital Discovery · 229
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Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
2020 · Giorgio Pesciullesi, Philippe Schwaller, et al. · Nature Communications · 202
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Automated extraction of chemical synthesis actions from experimental procedures
2020 · Alain C. Vaucher, Federico Zipoli, et al. · Nature Communications · 201
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Machine learning-aided generative molecular design
2024 · Yuanqi Du, Arian R. Jamasb, et al. · Nature Machine Intelligence · 193
A benchmark of expert-level academic questions to assess AI capabilities
2026 · Long Phan, Alice Gatti, et al. · Nature · 185
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Reaction classification and yield prediction using the differential reaction fingerprint DRFP
2022 · Daniel Probst, Philippe Schwaller, et al. · Digital Discovery · 179
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Exploring chemical space using natural language processing methodologies for drug discovery
2020 · Hakime Öztürk, Arzucan Özgür, et al. · Drug Discovery Today · 161
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A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
2025 · Adrian Mirza, Nawaf Alampara, et al. · Nature Chemistry · 155
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Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction
2018 · Philippe Schwaller, Teodoro Laino, et al. · ChemRxiv · 155
Machine intelligence for chemical reaction space
2022 · Philippe Schwaller, Alain C. Vaucher, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 131
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Accelerated chemical science with AI
2023 · Seoin Back, Alán Aspuru-Guzik, et al. · Digital Discovery · 91
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Targeting protein–ligand neosurfaces with a generalizable deep learning tool
2025 · Anthony Marchand, Stephen Buckley, et al. · Nature · 86
Predicting enzymatic reactions with a molecular transformer
2021 · David Kreutter, Philippe Schwaller, et al. · Chemical Science · 82
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Inferring experimental procedures from text-based representations of chemical reactions
2021 · Alain C. Vaucher, Philippe Schwaller, et al. · Nature Communications · 81
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Works count: 188
Citation count: 10,490
H-index: 36
I10-index: 68
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