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Table 5 External performance of single models for predicting single point logLD50 (mmol/kg)

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

Model R2 MAE RMSE #AD %AD
rRF 0.590 0.432 0.585 1966 0.907
aiQSAR 0.651 0.390 0.541 1843 0.850
istKNN 0.628 0.387 0.545 1917 0.884
HPT-RF 0.620 0.398 0.541 1885 0.869
  1. For each model, the R2, the mean absolute error (MAE), the root-mean squared error (RMSE), the number (#AD) and the percentage (%AD) of predictions in AD are reported. The best values for each metric are italicized