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Figure 4 | Journal of Cheminformatics

Figure 4

From: Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

Figure 4

a-b - Relative deviation of prediction error estimates (TS-PCR, simulation model 2). Figure a shows that prediction error estimates from the inner loop of double cross-validation (ave.PE internal ) deviate heavily from the theoretical prediction error (ave.PE theo ) owing to model selection bias (downward bias) and sample size effects (upward bias for smaller construction sets). Prediction error estimates from the outer loop (ave.PE ) slightly deviate for small test sets while they converge to the theoretical prediction error for larger test sets (Figure b).

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