State-to-State (S2S) Prediction on MD17
6.82S2S Prediction Error (Aspirin)ATOM
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| ATOMPrediction Mode=S2S2025.10 | 6.82 | 3.52 | 14.72 | 0.5 | 0.88 | 4.66 | 0.63 | |
| MACEPrediction Mode=S2S2025.10 | 6.95 | 2.06 | 17.99 | 0.72 | 1.05 | 6.44 | 0.75 | |
| EGNOPrediction Mode=S2S2025.10 | 9.64 | 4.57 | 12.92 | 0.39 | 0.89 | 11 | 0.58 | |
| EGNN-RPrediction Mode=S2S2025.10 | 9.96 | 4.61 | 13.04 | 0.44 | 0.96 | 10.19 | 1.11 | |
| EGNN-SPrediction Mode=S2S2025.10 | 10.25 | 4.61 | 13.06 | 0.53 | 1.06 | 10.83 | 0.62 | |
| RFPrediction Mode=S2S2025.10 | 10.94 | 4.64 | 13.93 | 0.5 | 1.23 | 10.93 | 0.64 | |
| SE(3)-Tr.Prediction Mode=S2S2025.10 | 11.12 | 4.74 | 13.89 | 0.52 | 1.13 | 10.88 | 0.79 | |
| TFNPrediction Mode=S2S2025.10 | 12.37 | 4.81 | 13.62 | 0.49 | 1.03 | 10.89 | 0.84 | |
| EGNNPrediction Mode=S2S2025.10 | 14.41 | 4.64 | 13.64 | 0.47 | 1.02 | 11.78 | 0.64 |