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Memory-assisted reinforcement learning for diverse molecular de novo design

Blaschke, T; Engkvist, O; Bajorath, J; Chen, HM

Chen, HM (corresponding author), Guangzhou Regenerat Med & Hlth Guangdong Lab, Ctr Chem & Chem Biol, Sci Pk, Guangzhou, Peoples R China.

JOURNAL OF CHEMINFORMATICS, 2020; 12 (1):

Abstract

In de novo molecular design, recurrent neural networks (RNN) have been shown to be effective methods for sampling and generating novel chemical struct......

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