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Figure 8 | Journal of Cheminformatics

Figure 8

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

Figure 8

Artemisinin data: prediction error estimates for SA-kNN. In case of the artemisinin data, prediction error estimates from the outer loop again agree with those obtained from the comparatively small ‘oracle’ data set. However, all prediction errors underestimate the values obtained with the ‘oracle’. Since standard deviations are large, the deviations are attributed to random fluctuations. Stringent cross-validation schemes outperform LOO-CV. The prediction error estimates are averaged over 15 different partitions into ‘oracle’ data and data sample.

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