Molecular Property Prediction on QM9 Full (test)
0.996Gap R2SchNet†
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| SchNet†Params=455,8092026.05 | 0.996 | 0.999 | 0.998 | 1 | |
| MACEParams=945,1682026.05 | 0.985 | 0.997 | 0.995 | 1 | |
| ⋆G neural*Params=62,6252026.05 | 0.568 | 0.944 | 0.554 | 0.997 | |
| MLP invariantParams=5,7612026.05 | 0.529 | 0.852 | 0.466 | 0.98 | |
| MLP standardParams=3,0732026.05 | 0.513 | 0.818 | 0.393 | 0.972 | |
| ⋆G-SVD + Ridge*Params=1442026.05 | 0.482 | 0.909 | 0.47 | 0.998 | |
| MLP augmentedParams=3,0732026.05 | 0.019 | 0.072 | 0.003 | 0.022 |