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

Chemical Communications : Chem Comm
Ling WangHongliang Duan

Abstract

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%).

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Citations

Apr 29, 2021·Chemical Communications : Chem Comm·Yejian WuHongliang Duan
Apr 27, 2021·Analytica Chimica Acta·Lucas B AyresCarlos D Garcia
May 28, 2021·Nature Communications·Omar MahmoodKyunghyun Cho

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