Table 3.
Performance of IRNet on smaller datasets.
| Dataset | Property | Model Input | Size | Best of 10 ML | 10-layer IRNet | 17-layer IRNet |
|---|---|---|---|---|---|---|
| AFLOWLIB | Bandgap (eV) | Comp | 14,751 | 0.112 | – | 0.124 |
| JARVIS | Bulk Modulus (GPa) | Comp | 8205 | 12.204 | 12.974 | 13.409 |
| Structure | 10,707 | 14.687 | 17.213 | 17.978 | ||
| Structure+Comp | 10,707 | 10.624 | 14.381 | 14.121 | ||
| Structure+Comp+EF | 10,707 | 10.530 | 12.651 | 13.429 | ||
| Shear modulus (GPa) | Comp | 8205 | 10.488 | 11.804 | 11.513 | |
| Structure | 10,707 | 11.138 | 13.689 | 15.067 | ||
| Structure+Comp | 10,707 | 9.406 | 12.237 | 12.350 | ||
| Structure+Comp+EF | 10,707 | 9.370 | 11.640 | 12.158 | ||
| Bandgap (eV) | Comp | 5299 | 0.572 | 0.628 | 0.695 | |
| Structure | 7136 | 0.566 | 0.613 | 0.541 | ||
| Structure+Comp | 7136 | 0.505 | 0.505 | 0.517 | ||
| Structure+Comp+EF | 7136 | 0.499 | 0.544 | 0.485 | ||
| Exp Bandgap | Bandgap (eV) | Comp | 6353 | 0.307 | 0.333 | 0.328 |
| Matbench Exp Bandgap | Bandgap (eV) | Comp | 4603 | 0.364 | 0.461 | 0.419 |
The number in bold font represents the best model performance for a given combination of dataset, materials property and model input (each row).