Construction of an Interpretable Regression Model for Yield Prediction and Mechanistic Insight Enabled by Automated Reaction Path Exploration

Journal article

Creator

Takahiro Doba (author) (Search by this author)

Takahiro Doba ;

Yu Harabuchi (author) (Search by this author)

Yu Harabuchi ;

Yuuya Nagata (author) (Search by this author)

https://orcid.org/0000-0001-5926-5845 (unauthenticated)

National Institute for Materials Science

Yuuya Nagata ;

Satoshi Maeda (author) (Search by this author)

Satoshi Maeda

Keyword

Automated Reaction Path Exploration, Interpretable Machine Learning, Reaction Yield Prediction, Reaction Mechanism Elucidation, Quantum Chemical Calculations

Date published

2026-07-01

Updated at

2026-11-02 15:10:20 +0900