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Molecular de-novo design through deep reinforcement learning
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model can execute a range of tasks such as generating...
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| Publicado no: | J Cheminform |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5583141/ https://ncbi.nlm.nih.gov/pubmed/29086083 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0235-x |
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