Explaining and avoiding failure modes in goal-directed generation of small molecules. - Maxime Langevin; Rodolphe Vuilleumier; Marc Bianciotto (J. Cheminformatics, 2022)

Constructing and explaining machine learning models for chemistry: example of the exploration and design of boron-based Lewis acids. - Juliette Fenogli; Laurence Grimaud; Rodolphe Vuilleumier (CoRR, 2025)

Clustering data by reordering them. - Axel Descamps; Sélène Forget; Aliénor Lahlou; Claire Lavergne; Camille Berthelot; Guillaume Stirnemann; Rodolphe Vuilleumier; Nicolas Chéron (CoRR, 2025)