Fig. 9. The tautomer dataset shows a wide variety of solvation free energies ΔGexpsolv. (A) shows the ANI-Tautobase subset that was used for the QML calculations and (B) shows the QM-Tautobase subset used for the QM calculations. The full dataset considered for this study was obtained from the DataWorrier File deposited at https://github.com/WahlOya/Tautobase (commit of Jul 23, 2019), described in detail in ref. 9. The selection criteria for both datasets are described in detail in Detailed methods section.
