EquiReact: An equivariant neural network for chemical reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (CoRR, 2023)

Integer linear programming for unsupervised training set selection in molecular machine learning. - Matthieu Haeberle; Puck van Gerwen; Rubén Laplaza; Ksenia R. Briling; Jan Weinreich; Friedrich Eisenbrand; Clémence Corminboeuf (CoRR, 2024)

3DReact: Geometric Deep Learning for Chemical Reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (J. Chem. Inf. Model., 2024)