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Table 4 Comparison of chemical shift prediction accuracy for 177-molecule subset across methods, for various metrics

From: Rapid prediction of NMR spectral properties with quantified uncertainty

Nucleus

Method

mol MAE

mol RMSE

MAE

\({^{13}\mathrm{C}}\)

GNN

1.01

1.20

0.97

HOSE

3.42

4.24

2.56

Ab Initio

2.24

2.73

1.92

\({^1\mathrm{H}}\)

GNN

0.30

0.40

0.29

HOSE

0.45

0.59

0.42

Ab Initio

0.39

0.57

0.37

  1. “mol“ methods are first averaged per-mol (see Additional file 1: Section 1). All predictions are made without uncertainty filtering for GNN and HOSE