Profile
Asst Prof Philippe SCHWALLER
Principal Investigator
Dr Philippe Schwaller joined EPFL as a tenure-track assistant professor in the Institute of Chemical Sciences and Engineering in February 2022. He leads the Laboratory of Artificial Chemical Intelligence, which works on AI-accelerated discovery and synthesis of molecules. Philippe is also a core PI of the NCCR Catalysis, a Swiss centre for sustainable chemistry research, education, and innovation. He belongs to a new generation of scientists with a broad set of skills – in his case, a combination of chemistry, materials science, computer science, and experimental research.
Switzerland
Researchers
SM3
Research Interest
- Machine learning for synthesis planning
- Sample efficient de novo design
- Valorization of bio-based building block
- Catalysis
- Sustainable chemistry
Key Publications
Google Scholar Link
P Schwaller, T Laino, T Gaudin, P Bolgar, CA Hunter, C Bekas, AA Lee. Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction. ACS Cent. Sci. 2019, 5, 9, 1572–1583.
P Schwaller, R Petraglia, V Zullo, V H Nair, R A Haeuselmann, R Pisoni, C Bekas, A Iuliano, T Laino. Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy. Chem. Sci., 2020,11, 3316-3325
P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, JL Reymond. Mapping the Space of Chemical Reactions using Attention-Based Neural Networks. Nat. Mach. Int., 2021, 3, 144–152.
P Schwaller, AC Vaucher, R Laplaza, C Bunne, A Krause, C Corminboeuf, and T Laino. Machine intelligence for chemical reaction space. WIREs Comput. Mol. Sci., 2022, e1604
AM Bran, S Cox, AD White, P Schwaller. ChemCrow: Augmenting large-language models with chemistry tools. arXiv:2304.05376, 2023.
Achievements
2023 Mercator Fellow of the Priority Program 2363 on Molecular Machine Learning, Deutsche Forschungsgemeinschaft
2022 Prix Schläfli, Swiss Academy of Sciences
2022 PRACE HPC Excellence Award
2022 Lindau Spirit Fellow, 71st Lindau Nobel Laureates Meeting
2022 Sandmeyer Award, Swiss Chemical Society
2021 Best Chemistry PhD thesis, University of Bern
2020 IBM Research Outstanding Accomplishment
2020 IBM Invention Achievement Award
2017 MaX prize for frontier HPC applications in Materials Science