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Optimization of Molecules via Deep Reinforcement Learning

We present a framework, which we call Molecule Deep Q-Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement learning techniques (double Q-learning and randomized value functions). We directly define modifications on molecules, ther...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Zhou, Zhenpeng, Kearnes, Steven, Li, Li, Zare, Richard N., Riley, Patrick
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6656766/
https://ncbi.nlm.nih.gov/pubmed/31341196
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-47148-x
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