Fig. 8.

Overall correlation assessment for all methods participating in the SAMPL7 pK_a challenge shows that one Physical (QM) method and one QSPR/ML reference method exhibited modestly better performance than others. Pearson’s R² and Kendall’s Rank Correlation Coefficient Tau ($\tau$) are shown, with error bars denoting 95% confidence intervals obtained by bootstrapping over challenge molecules. Submission methods are listed out in Table 3. REF00_Chemaxon_Chemicalize [80] is a reference method that was included after the blind challenge submission deadline, and all other method names refer to blind predictions. Most methods have a statistically indistinguishable performance on ranking, however, for R², two methods (EC_RISM [92], REF_Chemaxon_Chemicalize), tend to have a greater ranking ability than the other methods. Evaluation statistics calculated for all methods are available in Table S3 of the Supplementary Information