From theory to experiment: transformer-based generation enables rapid discovery of novel reactions

From theory to experiment: transformer-based generation enables rapid discovery of novel reactions

Abstract Deep learning methods, such as reaction prediction and retrosynthesis analysis, have demonstrated their significance in the chemical field. However, the de novo generation of novel reactions using artificial intelligence technology requires further exploration. Inspired by molecular generat...

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Bibliographic Details
Main Authors: Xinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan
Format: Article
Language:English
Published: BMC 2022-09-01
Series:Journal of Cheminformatics
Subjects:
Deep learning
Heck reactions
Reaction generation
Online Access:https://doi.org/10.1186/s13321-022-00638-z

Internet

https://doi.org/10.1186/s13321-022-00638-z

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