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 |