Jules Leguy

According to our database, Jules Leguy authored at least 7 papers between 2019 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2022

Recherche combinatoire guidée par apprentissage artificiel en chimie moléculaire. (Combinatorial search lead by machine learning for molecular chemistry).

Jules Leguy

PhD thesis, 2022

2021

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.

Jules Leguy, Marta Glavatskikh, Thomas Cauchy, Benoit Da Mota

J. Cheminformatics, 2021

Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties.

Jules Leguy, Béatrice Duval, Benoit Da Mota, Thomas Cauchy

Proceedings of the 33rd IEEE International Conference on Tools with Artificial Intelligence, 2021

2020

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.

Jules Leguy, Thomas Cauchy, Marta Glavatskikh, Béatrice Duval, Benoit Da Mota

J. Cheminformatics, 2020

2019

Dataset's chemical diversity limits the generalizability of machine learning predictions.

Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit Da Mota

J. Cheminformatics, 2019

Predicting Interatomic Distances of Molecular Quantum Chemistry Calculations.

Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit Da Mota

Proceedings of the Advances in Knowledge Discovery and Management, 2019

Des réseaux de neurones pour prédire des distances interatomiques extraites d'une base de données ouverte de calculs en chimie quantique.

Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit Da Mota

Proceedings of the Extraction et Gestion des connaissances, 2019