Des réseaux de neurones pour prédire des distances interatomiques extraites d'une base de données ouverte de calculs en chimie quantique. - Jules Leguy; Thomas Cauchy; Béatrice Duval; Benoit Da Mota (EGC, 2019)

Predicting Interatomic Distances of Molecular Quantum Chemistry Calculations. - Jules Leguy; Thomas Cauchy; Béatrice Duval; Benoit Da Mota (EGC (best of volume), 2019)

Dataset's chemical diversity limits the generalizability of machine learning predictions. - Marta Glavatskikh; Jules Leguy; Gilles Hunault; Thomas Cauchy; Benoit Da Mota (J. Cheminformatics, 2019)

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation. - Jules Leguy; Thomas Cauchy; Marta Glavatskikh; Béatrice Duval; Benoit Da Mota (J. Cheminformatics, 2020)

Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties. - Jules Leguy; Béatrice Duval; Benoit Da Mota; Thomas Cauchy (ICTAI, 2021)

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization. - Jules Leguy; Marta Glavatskikh; Thomas Cauchy; Benoit Da Mota (J. Cheminformatics, 2021)

Recherche combinatoire guidée par apprentissage artificiel en chimie moléculaire. (Combinatorial search lead by machine learning for molecular chemistry). - Jules Leguy (2022)

WebXAII: an open-source web framework to study human-XAI interaction. - Jules Leguy; Pierre-Antoine Jean; Felipe Torres Figueroa; Sébastien Harispe (CoRR, 2025)