Mechanism-informed machine learning for rational catalyst design: application to regioselectivity of allyl acetate hydroformylation
By extracting interpretable electronic and geometric descriptors, this mechanism-informed ML model quantitatively predicts regioselectivity and uncovers the key factors governing allyl acetate hydroformylation.
Authors
- Minhua Zhang (ORCID: https://orcid.org/0000-0002-6990-9728)
- Lingtao Wang
- Yuzhe Sun (ORCID: https://orcid.org/0009-0001-2331-3195)
- Kai Song
- Yifei Chen
- Hao Gong
Institutions
- Tianjin University (CN)
Publication Details
- Journal
- Catalysis Science & Technology
- Published
- 2025-12-23
- DOI
- https://doi.org/10.1039/d5cy01398d
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00