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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Rapid prediction of NMR spectral properties with quantified uncertainty

Fig. 3

Method comparison. a Mean absolute error (ppm) for \({^{13}\mathrm{C}}\)  nuclei predicted at a given confidence interval for our network and for HOSE codes. The x-axis is the fraction of nuclei we predict at that confidence interval. HOSE codes provide a discrete (sphere-number) measure of confidence. Comparison is across all selected NMRShiftDB molecules. b same as a. for \({^1\mathrm{H}}\). c Prediction errors broken down by bonding partner. Errors are worse for more electronegative bonding partners as expected. d Same as c for \({^1\mathrm{H}}\). Error bars are bootstrap-estimated 95% confidence intervals for the mean

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