The final pre-training set contains a total of 7,796,583 reaction-solvent pairs with 26,448 unique reactions and 295 solvents. Both forward and reverse reactions are included in the data set to augment the data. As mentioned earlier, the geometry optimizations were done at the ωB97XD3/def2-TZVP level of theory for these reactions in the original work by Grambow et al. The histograms and statistics of the data set are provided in Supporting Information Figure . The computed ∆∆G ‡ solv and ∆∆H ‡ solv have nearly normal distributions with high peaks at zero. The ∆∆G ‡ solv and ∆∆H ‡ solv have absolute mean values of 1.81 and 2.58 kcal/mol, respectively, with standard deviations of 2.76 and 3.92 kcal/mol. The reactions contain diverse types of neutral closed-shell and free radical reactions that involve H, C, N, and O atoms and have at most 7 heavy atoms. Due to errors from Open Babel 54 when perceiving connectivity, a small set of the original reaction SMILES from the Grambow et al. had incorrect bond orders and formal charges, and therefore, the corrected atom-mapped SMILES from Spiekermann et al. are used for our pre-training set.