Molecular Property Prediction on COLL (test)
0.033MAE (Energy)MVE (DimeNet++)
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| MVE (DimeNet++)Time per epoch=13.6 min, Uncertainty Method=Mean Variance Estimation2020.11 | 0.033 | 0.041 | 0.16 | — | 0.05 | — | — | |
| DimeNet++Time per epoch=10.4 min2020.11 | 0.047 | 0.04 | — | — | — | — | — | |
| Ensemble (DimeNet++)Time per epoch=31.2 min, Uncertainty Method=Ensembling2020.11 | 0.05 | 0.038 | 0.42 | 0.85 | 0.64 | — | — | |
| SchNetTime per epoch=8.9 min2020.11 | 0.198 | 0.172 | — | — | — | — | — | |
| T: GemNet-OCArchitecture Similarity=different, Role=Teacher2023.06 | 44.8 | 38.2 | — | — | — | 0.994 | 20.2 | |
| n2nArchitecture Similarity=different, Student Model=PaiNN, Teacher Model=GemNet-OC2023.06 | 60.4 | 61.2 | — | — | — | 0.989 | 13.6 | |
| Vanilla (2)Architecture Similarity=different, Student Model=PaiNN, Teacher Model=GemNet-OC2023.06 | 61.4 | 62.9 | — | — | — | 0.988 | 13 | |
| e2nArchitecture Similarity=different, Student Model=PaiNN, Teacher Model=GemNet-OC2023.06 | 77.3 | 63.3 | — | — | — | 0.988 | 11 | |
| v2vArchitecture Similarity=different, Student Model=PaiNN, Teacher Model=GemNet-OC2023.06 | 81.2 | 63.3 | — | — | — | 0.988 | 10.5 | |
| T: PaiNNArchitecture Similarity=same, Role=Teacher2023.06 | 85.8 | 64.1 | — | — | — | 0.988 | 10.1 | |
| T: PaiNNArchitecture Similarity=similar, Role=Teacher2023.06 | 85.8 | 64.1 | — | — | — | 0.988 | 10.1 | |
| S: PaiNNArchitecture Similarity=different, Role=Student2023.06 | 85.8 | 64.1 | — | — | — | 0.988 | 10.1 | |
| Vanilla (1)Architecture Similarity=different, Student Model=PaiNN, Teacher Model=GemNet-OC2023.06 | 86.2 | 63.9 | — | — | — | 0.988 | 10.1 | |
| Vanilla (2)Architecture Similarity=same, Student Model=PaiNN-small, Teacher Model=PaiNN2023.06 | 86.4 | 80.9 | — | — | — | 0.983 | 4.3 | |
| v2vArchitecture Similarity=same, Student Model=PaiNN-small, Teacher Model=PaiNN2023.06 | 90.4 | 70.4 | — | — | — | 0.986 | 5.8 | |
| n2nArchitecture Similarity=same, Student Model=PaiNN-small, Teacher Model=PaiNN2023.06 | 92.5 | 77.8 | — | — | — | 0.984 | 6.63 | |
| S: PaiNN-smallArchitecture Similarity=same, Role=Student2023.06 | 104 | 80.9 | — | — | — | 0.984 | 5.4 | |
| Vanilla (2)Architecture Similarity=similar, Student Model=SchNet, Teacher Model=PaiNN2023.06 | 104.1 | 120.9 | — | — | — | 0.97 | 6.45 | |
| Vanilla (1)Architecture Similarity=same, Student Model=PaiNN-small, Teacher Model=PaiNN2023.06 | 106.1 | 82 | — | — | — | 0.984 | 4.46 | |
| n2nArchitecture Similarity=similar, Student Model=SchNet, Teacher Model=PaiNN2023.06 | 141.6 | 117.2 | — | — | — | 0.971 | 2.63 | |
| Vanilla (1)Architecture Similarity=similar, Student Model=SchNet, Teacher Model=PaiNN2023.06 | 146.1 | 120.8 | — | — | — | 0.97 | 2.54 | |
| S: SchNetArchitecture Similarity=similar, Role=Student2023.06 | 146.5 | 121.2 | — | — | — | 0.97 | 2.75 |