Figure 7:

Visualize SHAP values in reaction yield predictions. A) SHAP values show that the selections of aryl halides, additives and catalysts contribute most to yield predictions. Among all compounds, 4-chloromethoxybenzene is the most influential compound with negative contributions. B) Two reactions that only differ in reactant A have distinguished reaction yields. The benzene and chloride in 4-chloromethoxybenzene have negative contributions in low yield reaction prediction while the iodide and pyridine ring in 2-iodopyridine show positive contributions in high yield reaction prediction.