Table 5 Test MAE of different models for each of the materials properties for the prediction task of “Performance on Experimental Datasets”.
Dataset | Property | Size | AutoML | ElemNet | IRNet | BNet | BRNet |
|---|---|---|---|---|---|---|---|
KEFE | Formation enthalpy (eV/atom) | 2135 | 0.189 | 0.129 | 0.123 | 0.103 | 0.096 |
KEBG | Band gap (eV) | 4604 | 0.464 | 0.468 | 0.493 | 0.483 | 0.460 |