Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction-Reference-Cited by-同舟云学术

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Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction

Published:2022-07-14 Issue:12 Volume:41 Page:2200043
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Molecular Informatics

Author:

Viet Johansson Simon¹²,Gummesson Svensson Hampus¹²,Bjerrum Esben¹,Schliep Alexander²,Haghir Chehreghani Morteza²,Tyrchan Christian³,Engkvist Ola¹²

Affiliation:

1. Molecular AI Discovery Sciences R&D AstraZeneca SE-431 83 Mölndal Sweden

2. Department of Computer Science and Engineering Chalmers University of Technology and University of Gothenburg SE-412 96 Göteborg Sweden

3. Medicinal Chemistry Research and Early Development Respiratory and Immunology (R&I) BioPharmaceuticals R&D AstraZeneca SE-431 83 Mölndal Sweden

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202200043

Reference41 articles.

1. AI-assisted synthesis prediction

2. Computational prediction of chemical reactions: current status and outlook

3. Machine Learning in Computer-Aided Synthesis Planning

4. Artificial intelligence and automation in computer aided synthesis planning

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3. Automation and machine learning augmented by large language models in a catalysis study;Chemical Science;2024

4. Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts;New Journal of Chemistry;2024

5. When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges;Journal of Chemical Information and Modeling;2023-12-20

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