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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|Views41
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Key words
retrosynthesis planning,graph neural network,chemistry-informed molecular graph,Monte Carlo tree search
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