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Table 9 External performance of the continuous integrated model for separate PFs

From: SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

R2 MAE RMSE # % %AE ≥ 1 PF
0.265 0.620 0.865 67 0.031 0.209 0.25
0.391 0.568 0.736 185 0.085 0.151 0.50
0.540 0.458 0.616 426 0.196 0.085 0.75
0.716 0.348 0.477 1474 0.680 0.043 1.00
  1. The R2, the mean absolute error (MAE), the root-mean squared error (RMSE), the number (#) and the percentage (%) of predictions with a given prediction fraction (PF) are reported. In addition, the percentage of samples with a given PF value and an absolute error in prediction equal to or greater than 1.00 log unit with respect of the total number of samples with the same PF (%AE ≥ 1) are reported