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Jules Leguy
ORCID
Publication Activity (10 Years)
Years Active: 2019-2021
Publications (10 Years): 3
Top Topics
Randomized Controlled Trial
Quality Improvement
Machine Learning
Molecular Dynamics
Top Venues
Journal of cheminformatics
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This page only lists publications with an associated author ORCID identifier.
Publications
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Jules Leguy
,
Marta Glavatskikh
,
Thomas Biet
,
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.
Journal of cheminformatics
13 (1) (2021)
Jules Leguy
,
Thomas Biet
,
Marta Glavatskikh
,
Béatrice Duval
,
Benoit Da Mota
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.
Journal of cheminformatics
12 (1) (2020)
Marta Glavatskikh
,
Jules Leguy
,
Gilles Hunault
,
Thomas Biet
,
Benoit Da Mota
Dataset's chemical diversity limits the generalizability of machine learning predictions.
Journal of cheminformatics
11 (1) (2019)