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Dataset's chemical diversity limits the generalizability of machine learning predictions.
J Cheminform. 2019 Nov 12;11(1):69. doi: 10.1186/s13321-019-0391-2.
J Cheminform. 2019.
PMID: 33430991
Free PMC article.
MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy.
Bruguière A, Derbré S, Dietsch J, Leguy J, Rahier V, Pottier Q, Bréard D, Suor-Cherer S, Viault G, Le Ray AM, Saubion F, Richomme P.
Bruguière A, et al. Among authors: leguy j.
Anal Chem. 2020 Jul 7;92(13):8793-8801. doi: 10.1021/acs.analchem.0c00193. Epub 2020 Jun 17.
Anal Chem. 2020.
PMID: 32479074
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EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.
Leguy J, Cauchy T, Glavatskikh M, Duval B, Da Mota B.
Leguy J, et al.
J Cheminform. 2020 Sep 16;12(1):55. doi: 10.1186/s13321-020-00458-z.
J Cheminform. 2020.
PMID: 33431049
Free PMC article.
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Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.
Leguy J, Glavatskikh M, Cauchy T, Da Mota B.
Leguy J, et al.
J Cheminform. 2021 Oct 2;13(1):76. doi: 10.1186/s13321-021-00554-8.
J Cheminform. 2021.
PMID: 34600576
Free PMC article.
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