Heck reaction prediction using a transformer model based on a transfer learning strategy

Ling Wang, Chengyun Zhang, Renren Bai, Jianjun Li, Hongliang Duan

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


A proof-of-concept methodology for addressing small amounts of chemical data using transfer learning is presented. We demonstrate this by applying transfer learning combined with the transformer model to small-dataset Heck reaction prediction. Introducing transfer learning significantly improved the accuracy of the transformer-transfer learning model (94.9%) over that of the transformer-baseline model (66.3%).

Original languageEnglish
Pages (from-to)9368-9371
Number of pages4
JournalChemical Communications
Issue number65
Publication statusPublished - 21 Aug 2020
Externally publishedYes

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