Predictive Model Based on the Evidence Theory for Assessing Critical Micelle Concentration Property. - Ahmed Samet; Théophile Gaudin; Huiling Lu; Anne Wadouachi; Gwladys Pourceau; Elisabeth Van Hecke; Isabelle Pezron; Karim El Kirat; Tien-Tuan Dao (IPMU (1), 2016)

"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models. - Philippe Schwaller; Théophile Gaudin; David Lanyi; Costas Bekas; Teodoro Laino (CoRR, 2017)

Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation. - Philippe Schwaller; Teodoro Laino; Théophile Gaudin; Peter Bolgar; Costas Bekas; Alpha A. Lee (CoRR, 2018)

Advanced Data-Driven Manufacturing. - Théophile Gaudin; Oliver Schilter; Federico Zipoli; Teodoro Laino (ERCIM News, 2020)

SELFIES and the future of molecular string representations. - Mario Krenn; Qianxiang Ai; Senja Barthel; Nessa Carson; Angelo Frei; Nathan C. Frey; Pascal Friederich; Théophile Gaudin; Alberto Alexander Gayle; Kevin Maik Jablonka; Rafael F. Lameiro; Dominik Lemm; et al. (Patterns, 2022)

Algorithms for Self-driving Labs - Théophile Gaudin (2023)

Augmenting Polymer Datasets by Iterative Rearrangement. - Stanley Lo; Martin Seifrid; Théophile Gaudin; Alán Aspuru-Guzik (J. Chem. Inf. Model., 2023)

Leap: molecular synthesisability scoring with intermediates. - Antonia Calvi; Théophile Gaudin; Dominik Miketa; Dominique Sydow; Liam Wilbraham (CoRR, 2024)