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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