Figure 4From: Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationa-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).Back to article page