To address this limitation, we implemented a machine learning model on a purely structurebased descriptor, Smooth Overlap of Atomic Positions (SOAP). One key advantage of SOAP descriptors is that they are fast to generate, requiring only 3D structures derived from SMILES strings, such as those generated using RDKit. This approach also eliminates the need for computationally expensive DFT and NBO calculations to determine Fukui indices, as well as the manual effort of compiling Hammett values for each molecule (see Supplementary Sections 6.1 and 6.8).