Professor JONATHAN HIRST JONATHAN.HIRST@NOTTINGHAM.AC.UK
Professor of Computational Chemistry
ML meets MLn: machine learning in ligand promoted homogeneous catalysis
Hirst, Jonathan D.; Boobier, Samuel; Coughlan, Jennifer; Streets, Jessica; Jacob, Philippa L.; Pugh, Oska; Özcan, Ender; Woodward, Simon
Authors
Samuel Boobier
Jennifer Coughlan
Jessica Streets
Philippa L. Jacob
Oska Pugh
ENDER OZCAN ender.ozcan@nottingham.ac.uk
Professor of Computer Science and Operational Research
SIMON WOODWARD simon.woodward@nottingham.ac.uk
Professor of Synthetic Organic Chemistry
Abstract
The benefits of using machine learning approaches in the design, optimisation and understanding of homogeneous catalytic processes are being increasingly realised. We focus on the understanding and implementation of key concepts, which serve as conduits to more advanced chemical machine learning literature, much of which is (presently) outside the area of homogeneous catalysis. Potential pitfalls in the ‘workflow’ procedures needed in the machine learning process are identified and all the examples provided are in a chemical sciences context, including several from ‘real world’ catalyst systems. Finally, potential areas of expansion and impact for machine learning in homogeneous catalysis in the future are considered.
Citation
Hirst, J. D., Boobier, S., Coughlan, J., Streets, J., Jacob, P. L., Pugh, O., …Woodward, S. (2023). ML meets MLn: machine learning in ligand promoted homogeneous catalysis. Artificial Intelligence Chemistry, 1(2), Article 100006. https://doi.org/10.1016/j.aichem.2023.100006
Journal Article Type | Article |
---|---|
Acceptance Date | Jul 10, 2023 |
Online Publication Date | Jul 18, 2023 |
Publication Date | 2023-12 |
Deposit Date | Jul 31, 2023 |
Publicly Available Date | Aug 1, 2023 |
Journal | Artificial Intelligence Chemistry |
Electronic ISSN | 2949-7477 |
Publisher | Elsevier |
Peer Reviewed | Peer Reviewed |
Volume | 1 |
Issue | 2 |
Article Number | 100006 |
DOI | https://doi.org/10.1016/j.aichem.2023.100006 |
Public URL | https://nottingham-repository.worktribe.com/output/23005752 |
Publisher URL | https://www.sciencedirect.com/science/article/pii/S2949747723000064?via%3Dihub |
Additional Information | This article is maintained by: Elsevier; Article Title: ML meets MLn: machine learning in ligand promoted homogeneous catalysis; Journal Title: Artificial Intelligence Chemistry; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.aichem.2023.100006; Content Type: article; Copyright: © 2023 The Authors. Published by Elsevier B.V. |
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ML meets MLn: Machine learning in ligand promoted homogeneous catalysis
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Publisher Licence URL
https://creativecommons.org/licenses/by/4.0/
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