Orbital energies and nuclear forces in DFT: Interpretation and validation. - Rubén Laplaza; Carlos Cárdenas; Patrick Chaquin; Julia Contreras-Garcia; Paul W. Ayers (J. Comput. Chem., 2021)

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)

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems. - Trinidad Novoa; Rubén Laplaza; Francesca Peccati; Franck Fuster; Julia Contreras-García (J. Chem. Inf. Model., 2023)

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'. - Puck van Gerwen; Matthew D. Wodrich; Rubén Laplaza; Clémence Corminboeuf (Mach. Learn. Sci. Technol., 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)