State-to-Trajectory (S2T) Prediction on MD17
0.51S2T Error (Aspirin)GraMO
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GraMO2026.06 | 0.51 | 1.53 | 1.76 | 0.18 | 0.19 | 0.26 | 0.16 | 0.02 | 0.58 | |
| GeoTDM2026.06 | 0.86 | 1.69 | 1.4 | 0.21 | 0.36 | 0.76 | 0.59 | 0.04 | 0.74 | |
| TFN2026.06 | 0.93 | 2.12 | 1.78 | 0.27 | 0.69 | 0.43 | 0.43 | 0.03 | 0.84 | |
| NS-GNN2026.06 | 0.93 | 1.32 | 1.08 | 0.36 | 0.61 | 0.91 | 0.42 | 0.04 | 0.71 | |
| EqMotion2026.06 | 1.8 | 1.21 | 1.26 | 0.28 | 0.64 | 0.49 | 0.41 | 0.04 | 0.77 | |
| GraphMamba2026.06 | 2.73 | 3.15 | 6.12 | 0.57 | 1.23 | 1.85 | 1.34 | 0.05 | 2.13 | |
| EGNN2026.06 | 3.74 | 3.77 | 8.12 | 0.47 | 1.33 | 2.25 | 1.25 | 0.05 | 2.62 | |
| SE(3)-Tr.2026.06 | 4.54 | 1.86 | 2.4 | 0.25 | 1.88 | 0.61 | 0.6 | 0.04 | 1.52 | |
| SVAE2026.06 | 4.76 | 7.86 | 4.32 | 0.81 | 0.78 | 1.1 | 1.1 | 0.68 | 2.68 | |
| RF2026.06 | 4.82 | 7.35 | 4.63 | 1.48 | 3.58 | 2.08 | 3 | 0.76 | 3.46 | |
| MACEPrediction Mode=S2T2025.10 | 5.06 | 2.84 | 16.09 | 0.57 | 0.55 | 3.26 | 1.08 | — | — | |
| ATOMPrediction Mode=S2T2025.10 | 5.62 | 2.62 | 12.49 | 0.43 | 0.86 | 2.27 | 0.61 | — | — | |
| EGNN-RPrediction Mode=S2T2025.10 | 7.35 | 3.21 | 10.75 | 0.34 | 1.09 | 4.53 | 0.89 | — | — | |
| EGNN-SPrediction Mode=S2T2025.10 | 9.01 | 3.21 | 11.2 | 0.42 | 1.41 | 4.86 | 0.65 | — | — | |
| EGNOPrediction Mode=S2T2025.10 | 9.64 | 4.57 | 12.92 | 0.39 | 0.9 | 10.99 | 0.58 | — | — |