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Table 13 Comparison of models developed in this work with commercial programs in predicting benchmark data pKas

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

  Reduced acidic benchmark dataset (1629) Reduced basic benchmark dataset (1047)
OPERA XGB DNN OPERA XGB DNN
Overlapping chemicals 1059 1629 1629 731 1047 1047
R2 0.57 0.48 0.48 0.73 0.50 0.60
RMSE 2.42 2.88 2.90 1.81 2.79 2.51