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Hui Yu

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Open access Sep 2026

DFRL-Mol: a dual-stage framework of reinforcement learning for multi-scenario molecule optimization

Abstract As a critical step in drug discovery, molecule optimization aims to improve specific properties of lead compounds. Inspired by isosteres (i.e. molecular substructures with similar reactive electron shells), existing AI-based methods have been proposed for molecule optimization. However, they often rely on avai...

Zhen-Yi Wu, Peng-Cheng Zhao, Jia-Ning Li et al. · 0 citations

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