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Figure 3 | Journal of Cheminformatics

Figure 3

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

Figure 3

Prediction errors of the outer loop (simulation model 2). Average prediction errors (ave.PE , outer loop) for simulation model 2. TS-MLR (Figure a) performs worse than TS-PCR (Figure b), particularly so for small training sets (i.e. large test sets). Cross-validation design also influences the magnitude of the prediction error. Lasso performs best in simulation model 2.

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Journal of Cheminformatics

ISSN: 1758-2946

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