Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions-Reference-Cited by-同舟云学术

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

Published:2022 Issue:17 Volume:24 Page:10280-10291
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Su An¹,Wang Xinqiao²^ORCID,Wang Ling²,Zhang Chengyun²,Wu Yejian²^ORCID,Wu Xinyi²^ORCID,Zhao Qingjie³,Duan Hongliang²⁴

Affiliation:

1. College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, P. R. China

2. Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou 310014, P. R. China

3. Shanghai Institute of Material Medical, Chinese Academy of Sciences, Shanghai 201203, P. R. China

4. State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences, Shanghai 201203, China

Abstract

We reproduce the human invention of the Chan–Lam reaction by predicting “unseen” reactions with “zero-shot reaction prediction”. We also mimics the later stage of the history of this reaction via “one-shot/few-shot reaction prediction” approaches.

Funder

Natural Science Foundation of Zhejiang Province

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05878A

Reference41 articles.

1. Ueber künstliche Bildung des Harnstoffs

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