Rubén Laplaza

According to our database, Rubén Laplaza authored at least 6 papers between 2021 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

3DReact: Geometric Deep Learning for Chemical Reactions.

Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminboeuf

J. Chem. Inf. Model., 2024

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

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., December, 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., August, 2023

EquiReact: An equivariant neural network for chemical reactions.

Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminboeuf

CoRR, 2023

2021

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