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Chemistry-informed Molecular Graph As Reaction Descriptor for Machine-Learned Retrosynthesis Planning

Baicheng Zhang,Xiaolong Zhang,Wenjie Du, Zhaokun Song,Guozhen Zhang,Guoqing Zhang,Yang Wang,Xin Chen,Jun Jiang,Yi Luo

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA（2022）

Cited 14|Views44
Key words
retrosynthesis planning,graph neural network,chemistry-informed molecular graph,Monte Carlo tree search
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