CatBoost-Based Framework for Intelligent Prediction and Reaction Condition Analysis of Coupling Reaction

Abstract

Machine learning is increasingly popular in predicting chemical reaction performance. This study aims to apply the CatBoost algorithm to build an intelligent prediction system for organic chemical reaction yields. The parameter analysis, convergence analysis, prediction accuracy analysis and generalization analysis are carried out. Then, the internal relationship between reaction conditions and yield is excavated through feature importance and SHAP. The results show that the proposed method has the potential as a high-precision tool to assist the optimization of chemical reaction system.