Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes; however, at present, it is cumbersome and cannot provide satisfactory results. In this study, we have...

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Veröffentlicht in:	Journal of chemical information and modeling 2020-01, Vol.60 (1), p.47-55
Hauptverfasser:	Zheng, Shuangjia, Rao, Jiahua, Zhang, Zhongyue, Xu, Jun, Yang, Yuedong
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Techniques, Synthetic - methods Chemists Coupling (molecular) Datasets as Topic Machine learning Machine translation Methods Neural networks Neural Networks, Computer Organic chemistry Transformers
Online-Zugang:	Volltext
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