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Chimia|December 30, 2019
Data-driven Chemical Reaction Prediction and RetrosynthesisVishnu H Nair, Philippe Schwaller, Teodoro LainoDigital Discovery|June 14, 2023
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactionsOliver Schilter, Alain Vaucher, Philippe Schwaller, et al.Journal of the American Chemical Society|February 7, 2025
A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal ShapesLudovic Zaza, Bojana Ranković, Philippe Schwaller, et al.Nature Communications|September 26, 2020
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydratesGiorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, et al.Digital Discovery|November 28, 2023
Alchemical analysis of FDA approved drugsMarkus Orsi, Daniel Probst, Philippe Schwaller, et al.Digital Discovery|April 17, 2023
Enhancing diversity in language based models for single-step retrosynthesisAlessandra Toniato, Alain C Vaucher, Philippe Schwaller, et al.Chemical Science|August 10, 2018
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence modelsPhilippe Schwaller, Théophile Gaudin, Dávid Lányi, et al.Drug Discovery Today|February 7, 2020
Exploring chemical space using natural language processing methodologies for drug discoveryHakime Öztürk, Arzucan Özgür, Philippe Schwaller, et al.Nature Communications|April 4, 2025
A multi-modal transformer for predicting global minimum adsorption energyJunwu Chen, Xu Huang, Cheng Hua, et al.Science Advances|April 8, 2021
Extraction of organic chemistry grammar from unsupervised learning of chemical reactionsPhilippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, et al.Pageof 6