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

by Jules Leguy, Marta Glavatskikh, Thomas Cauchy, Benoit Da Mota
Published 2021-10-01

Dataset’s chemical diversity limits the generalizability of machine learning predictions

by Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit Da Mota
Published 2019-11-01

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

by Jules Leguy, Thomas Cauchy, Marta Glavatskikh, Béatrice Duval, Benoit Da Mota
Published 2020-09-01