Table 2.
Property | Data size | Base | MAE of best SC model | MAE of best TL model |
---|---|---|---|---|
KLU | 28,056 | 18.77 | 11.96 | 11.37 |
KAA | 28,171 | 5.234 | 2.978 | 2.821 |
BgOptb | 28,163 | 0.988 | 0.279 | 0.251 |
Deltae | 28,155 | 0.850 | 0.135 | 0.120 |
Encut | 28,108 | 246.25 | 76.99 | 83.09 |
Ehull | 27,297 | 0.131 | 0.055 | 0.050 |
Magoszi | 25,844 | 1.225 | 0.438 | 0.405 |
Magout | 25,357 | 1.176 | 0.393 | 0.369 |
Eps | 25,150 | 3.829 | 1.462 | 1.304 |
PPF | 16,250 | 650.5 | 543.1 | 508.6 |
NPF | 16,250 | 658.1 | 546.3 | 493.0 |
Pem300k | 16,763 | 1.918 | 1.293 | 1.111 |
Nem300k | 16,760 | 1.918 | 1.282 | 1.183 |
PSB | 14,439 | 163.30 | 68.34 | 60.53 |
NSB | 14,144 | 108.69 | 57.83 | 53.32 |
Meps | 11,349 | 4.905 | 1.926 | 1.832 |
MaxM | 10,963 | 285.32 | 72.66 | 65.69 |
MinM | 10,930 | 40.89 | 24.85 | 23.51 |
ETC11 | 10,839 | 81.66 | 37.35 | 34.03 |
ETC12 | 10,759 | 44.96 | 19.05 | 17.15 |
ETC13 | 10,846 | 42.54 | 15.65 | 13.90 |
ETC22 | 10,832 | 84.06 | 36.99 | 32.13 |
ETC33 | 10,856 | 84.12 | 38.93 | 33.89 |
ETC44 | 9986 | 29.55 | 17.24 | 14.76 |
ETC55 | 9755 | 26.61 | 14.90 | 11.71 |
ETC66 | 9739 | 27.59 | 15.83 | 13.81 |
BulkKV | 10,743 | 49.11 | 11.83 | 11.01 |
ShearGV | 10,209 | 24.28 | 11.90 | 11.11 |
BgMbj | 7296 | 1.911 | 0.555 | 0.508 |
Spillage | 3866 | 0.501 | 0.379 | 0.371 |
SLME | 3006 | 9.439 | 7.193 | 6.877 |
MaxIrM | 2302 | 426.0 | 108.2 | 104.6 |
MinIrM | 2268 | 66.16 | 49.90 | 47.14 |
PMDiEl | 2126 | 5.757 | 3.221 | 3.070 |
PMDi | 2126 | 6.977 | 3.931 | 3.761 |
PMDiIo | 2126 | 2.577 | 0.847 | 0.791 |
PMEij | 1123 | 0.520 | 0.436 | 0.415 |
PMDij | 689 | 46.47 | 24.43 | 22.32 |
Exfoli | 557 | 62.93 | 59.37 | 48.11 |
Only formation energy was used as the source property for this analysis. The table shows the test MAE of the best model selected using Supplementary Table 5 (based on validation MAE) when run on the test set for each of the target materials properties. All the model inputs are based on EF.