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. Author manuscript; available in PMC: 2019 May 1.
Published in final edited form as: Comput Toxicol. 2017 May 13;6:55–63. doi: 10.1016/j.comtox.2017.05.001

Table 1.

Metrics and scores used to estimate model performance of the final model with respect to the training and test sets.

Train Test1 Test2 Test3 Test4
AROC 0.93 0.90 0.93 0.75 0.51
MAE 0.31 0.52 0.80 0.53 0.69
R2 0.88 0.68 0.61 0.06 −0.64
R20 0.82 0.45 −0.24 −2.24 −2.21
RMSE 0.40 0.71 0.98 0.81 0.86
X0 0.07 0.18 0.26 0.83 9.35
X1 0.13 0.46 1.29 7.90 29.89
r 0.94 0.83 0.82 0.32 0.08