Interpretable Machine Learning Models Delivering a New Perspective for the Reaction Mechanism between Organic Pollutants and Oxidative Radicals

seems to be related with reactive sites. Furthermore, a rapid judgment method for reaction mechanism was developed based on an unsupervised learning approach which automatically divided organics into three clusters. Additionally, this methodology was applied to the reaction between organics and sulfate radicals. This study offers a rational model for predicting reaction mechanisms and provides more insights into the impact of organic structures on the reaction mechanism from the perspective of big data.