Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions
文献类型：期刊论文
| 作者 | Su, An2; Wang, Xinqiao4; Wang, Ling4; Zhang, Chengyun4; Wu, Yejian4; Wu, Xinyi4; Zhao, Qingjie1 ; Duan, Hongliang3,4
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2022-05-04 |
| 卷号 | 24期号:17页码:10280-10291 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d1cp05878a |
| 通讯作者 | Duan, Hongliang(hduan@zjut.edu.cn) |
| 英文摘要 | While state-of-art models can predict reactions through the transfer learning of thousands of samples with the same reaction types as those of the reactions to predict, how to prepare such models to predict "unseen" reactions remains an unanswered question. We aimed to study the Transformer model's ability to predict "unseen" reactions through "zero-shot reaction prediction (ZSRP)", a concept derived from zero-shot learning and zero-shot translation. We reproduced the human invention of the Chan-Lam coupling reaction where the inventor was inspired by the Suzuki reaction when improving Barton's bismuth arylation reaction. After being fine-tuned with samples from these two "existing" reactions, the USPTO-trained Transformer could predict "unseen" Chan-Lam coupling reactions with 55.7% top-1 accuracy. Our model could also mimic the later stage of the history of this reaction, where the initial case of this reaction was generalized to more reactants and reagents via "one-shot/few-shot reaction prediction (OSRP/FSRP)" approaches. |
| WOS关键词 | N-PHENYLATION ; AMINES ; MODEL ; TRANSFORMER ; ARYLATION ; CATALYSIS ; ACIDS |
| 资助项目 | National Natural Science Foundation of China, NSFC[81903438] ; Natural Science Foundation of Zhejiang Province[LD22H300004] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000786478200001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/299776]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Duan, Hongliang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310014, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med SIMM, State Key Lab Drug Res, Shanghai 201203, Peoples R China 4.Zhejiang Univ Technol, Coll Pharmaceut Sci, Artificial Intelligence Aided Drug Discovery Inst, Hangzhou 310014, Peoples R China |
| 推荐引用方式 GB/T 7714 | Su, An,Wang, Xinqiao,Wang, Ling,et al. Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24(17):10280-10291. |
| APA | Su, An.,Wang, Xinqiao.,Wang, Ling.,Zhang, Chengyun.,Wu, Yejian.,...&Duan, Hongliang.(2022).Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(17),10280-10291. |
| MLA | Su, An,et al."Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.17(2022):10280-10291. |
入库方式： OAI收割
来源：上海药物研究所
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