To prevent any data leakage, an MLP was tested on configurations of a substrate immersed in 56 DCM molecules, representing a marginally larger system not included during training, generated through four independent uphill dynamics, resulting in 1,004 configurations (Fig. ); further details can be found in SI §S4.2. Visualization of the chemical space covered by this test set, through a multidimensional scaling (MDS) map using the smooth overlap of atomic positions (SOAP) descriptor, 71 shows that it includes configurations across the potential energy surface, including RS, intermediates, and PS (Fig. ). The region corresponding to intermediates is subdivided into Inter1 and Inter2 regions based on the and an activation energy of 7.73 kcal/mol relative to the reactant complex, which has a chair ( 4 C 1 ) structure (Fig. ). This dissociative TS is consistent with the AIMD study from Ref.