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 |