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Randomized SMILES strings improve the quality of molecular generative models

Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical) SMILES strings, have shown the capacity to create large chemical spaces of valid and meaningful structures. Herein we perform an extensive benchmark on models trained with subsets of GDB-13 of differen...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Arús-Pous, Josep, Johansson, Simon Viet, Prykhodko, Oleksii, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6873550/
https://ncbi.nlm.nih.gov/pubmed/33430971
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0393-0
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