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. Author manuscript; available in PMC: 2015 Mar 11.
Published in final edited form as: Xenobiotica. 2013 Oct 30;44(5):404–416. doi: 10.3109/00498254.2013.850553

TABLE 3.

Statistical results of MLR and ANN models.

Model Data Set Q2 RMSE R2 R02 (R2-R02)/R2 K
MLR Training 0.72 0.14 0.84 0.81 0.04 1.00
Prediction 0.19 0.96 0.88 0.08 1.02
ANN Training 0.93 0.10 0.92 0.91 0.02 1.00
Validation 0.04 1.00 0.99 0.00 1.01
Test 0.12 1.00 0.94 0.06 1.00
Predictiona 0.09 0.97 0.96 0.01 1.01
a

The validation and test set of ANN model were also analyzed together in order to compare with MLR results.