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Table 6 Summary statistics for the best-performing models using the testing data

From: Open-source QSAR models for pKa prediction using multiple machine learning approaches

Model Acidic Basic
Data option Feature set R2 RMSE Data option Feature set R2 RMSE
SVM 1 Fingerprints + counts 0.72 1.80 2 Fingerprints + counts 0.78 1.53
XGB 1 Fingerprints 0.75 1.68 2 Fingerprints 0.73 1.69
DNN 1 Continuous + MACCS 0.80 1.51 2 Fingerprints 0.77 1.57