A total of 7,814,610 and 614,780 COSMO-RS calculations were completed successfully for the pre-training and fine-tuning sets, respectively. The results were then further cleaned by only including the reaction-solvent pairs that successfully ran for both forward and reverse directions of the reaction. While most of the computed ∆∆G ‡ solv and ∆∆H ‡ solv values were within ±10 kcal/mol, a small fraction of the data had unreasonably large values for neutral reactions. For instance, a ∆∆G ‡ solv of ±40 kcal/mol corresponds to around 29 orders of magnitude increase/decrease in a liquid phase rate constant compared to a gas phase rate constant (see eq 3). We suspected that these are likely due to the COSMO-RS calculation errors as the COSMO-RS method may not have been parameterized well for certain reactions and geometries. Therefore, we filtered out 241 reaction-solvent pairs from the pre-training set that had |∆∆G ‡ solv | > 40 kcal/mol or |∆∆H ‡ solv | > 56 kcal/mol (14 standard deviations away from means). Higher quality data are usually expected for the fine-tuning set. Thus, more strict cutoff values of |∆∆G ‡ solv | > 10 kcal/mol and |∆∆H ‡ solv | > 18 kcal/mol are applied to the fine-tuning set to remove potentially erroneous data.