Philippe Schwaller

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 17

Top Topics

Top Venues

Digital discovery

Proceedings of the National Academy of Sciences of the United States of America

Chemical science

Nature machine intelligence

This page only lists publications with an associated author ORCID identifier.

Publications

Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua, Yulian He
Interpreting chemisorption strength with AutoML-based feature deletion experiments. Proceedings of the National Academy of Sciences of the United States of America 121 (12) (2024)
Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua, Yulian He
Interpreting chemisorption strength with AutoML-based feature deletion experiments. Proceedings of the National Academy of Sciences of the United States of America 121 (12) (2024)
Andres M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, Philippe Schwaller
Augmenting large language models with chemistry tools. Nature machine intelligence 6 (5) (2024)
Andres M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, Philippe Schwaller
Augmenting large language models with chemistry tools. Nature machine intelligence 6 (5) (2024)
Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua, Yulian He
Interpreting chemisorption strength with AutoML-based feature deletion experiments. Proceedings of the National Academy of Sciences of the United States of America 121 (12) (2024)
Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Alchemical analysis of FDA approved drugs. Digital discovery 2 (5) (2023)
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A de Jong, Matthew L Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur Kumar Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Ranković, Samuel G Rodriques, Jacob N Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E Smith, Joren Van Herck, Christoph Völker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K J Schmidt, Ian T Foster, Andrew D White, Ben Blaiszik
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon. Digital discovery 2 (5) (2023)
Oliver Schilter, Alain Claude Vaucher, Philippe Schwaller, Teodoro Laino
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions. Digital discovery 2 (3) (2023)
Miles McGibbon, Steven Shave, Jie Dong, Yumiao Gao, Douglas R Houston, Jiancong Xie, Yuedong Yang, Philippe Schwaller, Vincent Blay
From intuition to AI: evolution of small molecule representations in drug discovery. Briefings in bioinformatics 25 (1) (2023)
Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Reaction classification and yield prediction using the differential reaction fingerprint DRFP. Digital discovery 1 (2) (2022)
Alain Claude Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino
Inferring experimental procedures from text-based representations of chemical reactions. Nature communications 12 (1) (2021)
David Kreutter, Philippe Schwaller, Jean-Louis Reymond
Predicting enzymatic reactions with a molecular transformer. Chemical science 12 (25) (2021)
Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions. Science advances 7 (15) (2021)
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy. Chemical science 11 (12) (2020)
Alain Claude Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino
Automated extraction of chemical synthesis actions from experimental procedures. Nature communications 11 (1) (2020)
Philippe Schwaller, Théophile Gaudin, Dávid Lányi, Costas Bekas, Teodoro Laino
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models. Chemical science 9 (28) (2018)
Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nature nanotechnology 13 (3) (2018)