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

ジャーナル論文

著者

Takahiro Doba (author) (この著者で検索)

Takahiro Doba ;

Yu Harabuchi (author) (この著者で検索)

Yu Harabuchi ;

Yuuya Nagata (author) (この著者で検索)

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

National Institute for Materials Science

Yuuya Nagata ;

Satoshi Maeda (author) (この著者で検索)

Satoshi Maeda

キーワード

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

刊行年月日

2026-07-01

更新時刻

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