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Memory-assisted reinforcement learning for diverse molecular de novo design

In de novo molecular design, recurrent neural networks (RNN) have been shown to be effective methods for sampling and generating novel chemical structures. Using a technique called reinforcement learning (RL), an RNN can be tuned to target a particular section of chemical space with optimized desira...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Blaschke, Thomas, Engkvist, Ola, Bajorath, Jürgen, Chen, Hongming
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7654024/
https://ncbi.nlm.nih.gov/pubmed/33292554
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-020-00473-0
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