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Catalyst Design and Feature Engineering to Improve Selectivity and Reactivity in Two Simultaneous Cross-Coupling
Kohei Motojima1, Abhijit Sen2, Yoichi M A Yamada2
1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.
Journal of Chemical Information and Modeling
|September 1, 2023
Summary
Machine learning accelerates catalyst design for simultaneous Buchwald-Hartwig (BHCC) and Suzuki-Miyaura (SMCC) cross-coupling reactions. This approach optimizes experimental conditions and enables novel catalyst development with improved selectivity and yield.
Area of Science:
- Catalysis
- Materials Science
- Computational Chemistry
Background:
- Highly active catalysts are crucial for industrial processes, driving demand for efficient catalyst design.
- Machine learning (ML) offers a promising avenue to reduce costs and development time in catalyst discovery.
- Simultaneous cross-coupling reactions, like BHCC and SMCC, present complex challenges for predictive modeling.
Purpose of the Study:
- To develop an ML model predicting product yield for simultaneous BHCC and SMCC reactions.
- To identify key explanatory variables (x) encompassing all experimental conditions.
- To design novel catalysts and reactions with enhanced selectivity and target yield.
Main Methods:
- Utilized machine learning for catalyst design and prediction.
- Integrated Bayesian optimization with established explanatory variables (x).
- Focused on a reaction system with simultaneous Buchwald-Hartwig type cross-coupling (BHCC) and Suzuki-Miyaura type cross-coupling (SMCC).
Main Results:
- Successfully designed catalysts using ML and Bayesian optimization.
- Achieved enhanced reaction selectivity and optimized product yield.
- Pioneered new reactions using Cu, Rh, and Pt catalysts in a previously unreactive system.
Conclusions:
- ML-driven catalyst design is effective for complex reaction systems.
- Bayesian optimization aids in discovering novel catalysts and reaction pathways.
- Expanded the scope of transition metal catalysts for simultaneous cross-coupling reactions.
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