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Figure 7 | Journal of Cheminformatics

Figure 7

From: New developments on the cheminformatics open workflow environment CDK-Taverna

Figure 7

"Leave-One-Out" analysis to estimate the significance of input vector components: The root mean square error (RMSE) rises with an increasing number of discarded components (i.e. a decreasing number of input vector components used for the machine filearning procedure). The relative RMSE shift from step to step may be correlated with the significance of the discarded component. In this case it is shown that the first fifty components do only have a negligible in influence on the machine learning result and thus may be excluded from further analysis.

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