Search

7 results in Authors: Jose Jimenez-Luna

Theoretical and Computational Chemistry

Working Paper

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Jose Jimenez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Version 1 posted 21 April 2020

609

Downloads

Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,133

Downloads

Theoretical and Computational Chemistry

Working Paper

Δ-Quantum machine learning for medicinal chemistry

Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

Version 2 posted 20 December 2021

2,400

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Version 1 posted 05 September 2019

859

Downloads

Theoretical and Computational Chemistry

Working Paper

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

Version 4 posted 05 April 2023

936

Downloads

Theoretical and Computational Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,276

Downloads

Theoretical and Computational Chemistry

Working Paper

Learning chemical intuition from humans in the loop

Oh-Hyeon Choung, Riccardo Vianello, Marwin Segler, Nikolaus Stiefl, José Jiménez-Luna

Version 2 posted 16 March 2023

3,483

Downloads

Search

Refine Search

7 results in Jose Jimenez-Luna in Authors: Jose Jimenez-Luna

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Δ-Quantum machine learning for medicinal chemistry

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Benchmarking molecular feature attribution methods with activity cliffs

Learning chemical intuition from humans in the loop

7 results in Authors: Jose Jimenez-Luna