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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