Regarding the refractive index, although it does not directly reflect the polarity of solvents, it can greatly affect the solvation of reactants and the overall environment. Besides the dominant solvent descriptors, from Fig. , we can see that the relationship between the reaction rate and the solvent properties is not strictly linear. Additionally, there are dependencies among different properties, explaining why the MLR model (2) integrated into the DoE-QM-CAMD approach demonstrates inconsistent performance across the entire design space. While the MLR model could be improved by incorporating second-order terms and interaction terms, as discussed by Gui et al. , deciding which terms to include often resorts to a trial-and-error approach, which can be time-consuming and potentially hard to justify. In contrast, PWAS provides a systematic approach to decompose the solvent design space based on their similarity related to rate constants, making it possible to capture the nonlinear relationship between the solvent properties and the reaction rate without making prior assumptions on the functional form, which we demonstrate in the following.