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CSJ Journals

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2020, Vol.93, No.5

685-693
Selected Paper

Quantum Chemical Reaction Prediction Method Based on Machine Learning

Mikito Fujinami ,1Junji Seino ,2,3 and Hiromi Nakai *1,2,4
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
2Waseda Research Institute for Science and Engineering (WISE), Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
3PRESTO, Japan Science and Technology Agency (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
4Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto, Japan
https://doi.org/10.1246/bcsj.20200017

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Abstract

A quantum chemical reaction prediction (QC-RP) method based on machine learning was developed to predict chemical products from given reactants. The descriptors contain atomic information in reactants such as charge, molecular structure, and atomic/molecular orbitals obtained by the quantum chemical calculations. The QC-RP method involves two procedures, namely, learning and prediction. The learning procedure constructs screening and ranking classifiers using 1625 polar and 95 radical reactions in a textbook of organic chemistry. In the prediction procedure, the screening classifier distinguishes reactive and unreactive atoms and the ranking one provides reactive atom pairs in ranking order. Numerical assessments confirmed the high accuracies both of the screening and ranking classifiers in the prediction procedures. Furthermore, an analysis on the classifiers unveiled important descriptors for the prediction.

figure

A quantum chemical reaction prediction (QC-RP) method using machine learning has been developed. Reactive atoms and its pairs in reactant molecules are predicted based on quantum chemical descriptors for polar and radical reactions in a textbook of organic chemistry. In addition, contributions of descriptors for predicting reactivity are discussed through an analysis on learned classifiers.

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