Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios

The atom & bond features are ranked based on an average score of their influences to the reactivity ratio prediction of trained samples. Each dot represents the impact of the corresponding pair of monomers and copolymer in the training set. Red and blue color indicates the high and low impact on the reactivity ratios, respectively. A positive SHAP value indicates a positive influence on the prediction, and a negative SHAP value indicates a negative influence on the prediction.