Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach-Reference-Cited by-同舟云学术

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Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach

Published:2024-04-10 Issue:16 Volume:9 Page:18385-18399
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Zhang Chonghuan¹,Arun Adarsh¹²³,Lapkin Alexei A.¹²³^ORCID

Affiliation:

1. Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.

2. Cambridge Centre for Advanced Research and Education in Singapore, CARES Ltd., 1 CREATE Way, CREATE Tower #05-05, Singapore 138602 Singapore

3. Chemical Data Intelligence (CDI) Pte., Ltd., 9 Raffles Place #26-01, Republic Plaza, Singapore 048619 Singapore

Funder

National Research Foundation Singapore

Cambridge Trust

Chemical Data Intelligence Pte Ltd

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.4c00262

Reference29 articles.

1. Elsevier Reaxys. https://www.reaxys.com/. (accessed February 06).

2. Lowe, D. Chemical Reactions from US Patents, 2023. https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873. (accessed May 02, 2023).

3. Chemical data intelligence for sustainable chemistry

4. The Open Reaction Database

5. Computer‐Assisted Synthetic Planning: The End of the Beginning

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