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

doi:10.1039/d0cc02657c

	Heck reaction prediction using a transformer model based on a transfer learning strategy
	Wang, Ling 1; Zhang, Chengyun 1; Bai, Renren 1,2; Li, Jianjun 1; Duan, Hongliang 1,3
刊名	CHEMICAL COMMUNICATIONS
	2020-08-21
卷号	56 期号:65 页码:9368-9371
ISSN号	1359-7345
DOI	10.1039/d0cc02657c
通讯作者	Li, Jianjun(lijianjun@zjut.edu.cn) ; Duan, Hongliang(hduan@zjut.edu.cn)
英文摘要	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%).
资助项目	National Natural Science Foundation of China[81903438]
WOS关键词	NEURAL-NETWORKS ; OUTCOMES
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000559618600024
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/292346]
专题	中国科学院上海药物研究所
通讯作者	Li, Jianjun; Duan, Hongliang
作者单位	1.Zhejiang Univ Technol, Coll Pharmaceut Sci, Artificial Intelligent Aided Drug Discovery Lab, Hangzhou 310014, Peoples R China 2.Hangzhou Normal Univ, Sch Med, Hangzhou 311121, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med SIMM, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Wang, Ling,Zhang, Chengyun,Bai, Renren,et al. Heck reaction prediction using a transformer model based on a transfer learning strategy[J]. CHEMICAL COMMUNICATIONS,2020,56(65):9368-9371.
APA	Wang, Ling,Zhang, Chengyun,Bai, Renren,Li, Jianjun,&Duan, Hongliang.(2020).Heck reaction prediction using a transformer model based on a transfer learning strategy.CHEMICAL COMMUNICATIONS,56(65),9368-9371.
MLA	Wang, Ling,et al."Heck reaction prediction using a transformer model based on a transfer learning strategy".CHEMICAL COMMUNICATIONS 56.65(2020):9368-9371.