Initial Structure to Relaxed Energy Prediction on OC20 IS2RE (OOD-ADS)
0.6115Energy MAE (eV)FAENET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| FAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.6115 | 2.95 | |
| MFAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.6203 | 2.96 | |
| EQUIFORMER2024.06 | 0.6271 | 2.93 | |
| SEGNN2024.06 | 0.6432 | 2.8 | |
| COMENET2024.06 | 0.6602 | 2.71 | |
| SPHERENET2024.06 | 0.6682 | 2.7 | |
| DIMENET++2024.06 | 0.7224 | 2.06 | |
| SCHNET2024.06 | 0.7342 | 2.22 | |
| GEMNET-T2024.06 | 0.7342 | 2.24 |