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

The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge....

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Bibliografske podrobnosti
izdano v:J Cheminform
Main Authors: Leguy, Jules, Cauchy, Thomas, Glavatskikh, Marta, Duval, Béatrice, Da Mota, Benoit
Format: Artigo
Jezik:Inglês
Izdano: Springer International Publishing 2020
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC7494000/
https://ncbi.nlm.nih.gov/pubmed/33431049
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-020-00458-z
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