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Table 3 Mean average error for predicted nuclei subset at various confidence thresholds

From: Rapid prediction of NMR spectral properties with quantified uncertainty

Frac data (%) \({^{13}\mathrm{C}}\) MAE \({^1\mathrm{H}}\) MAE
GNN HOSE GNN HOSE
100 1.43 2.85 0.28 0.33
95 1.35 1.65 0.22 0.22
80 1.27 1.65 0.18 0.22
50 1.11 1.13 0.14 0.17
25 0.91 0.88 0.11  
10 0.71   0.09  
  1. For example, at the level of confidence were both methods are able to predict 80% of the nuclei, the GNN has a MAE of 1.27 ppm and HOSE codes have a MAE of 1.65 ppm for \({^{13}\mathrm{C}}\)
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Journal of Cheminformatics

ISSN: 1758-2946

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