Jules Leguy

Publication Activity (10 Years)

Years Active: 2019-2021
Publications (10 Years): 7

Top Topics

Optimization Procedure

Nelder Mead Simplex

Top Venues

J. Cheminformatics

Publications

Jules Leguy, Béatrice Duval, Benoit Da Mota, Thomas Cauchy
Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties. ICTAI (2021)
Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit Da Mota
Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties. CoRR (2021)
Jules Leguy, Marta Glavatskikh, Thomas Cauchy, Benoit Da Mota
Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization. J. Cheminformatics 13 (1) (2021)
Jules Leguy, Thomas Cauchy, Marta Glavatskikh, Béatrice Duval, Benoit Da Mota
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation. J. Cheminformatics 12 (1) (2020)
Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit Da Mota
Dataset's chemical diversity limits the generalizability of machine learning predictions. J. Cheminformatics 11 (1) (2019)
Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit Da Mota
Des réseaux de neurones pour prédire des distances interatomiques extraites d'une base de données ouverte de calculs en chimie quantique. EGC (2019)
Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit Da Mota
Predicting Interatomic Distances of Molecular Quantum Chemistry Calculations. EGC (best of volume) (2019)