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JAMA 294(14):1765–1772

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As can be seen in Table 1 (see Tables S3–S5 for complete data), the pKaLearn models trained on our training set with the molecules with carbon ionization centers removed (nitrogen, oxygen, and sulfur centers only) demonstrated an average error below 0.6 (entry 2, entry 1 includes carbon ionization centers) outperforming MolGpKa (median MAE = 0.68) and Chemprop (median MAE = 0.62)