Energy and Force Prediction on MD17
0.6462Average Force Error (kcal/mol/Å)Joint Fine-Tuning
Evaluation results
| Method | Links | ||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Joint Fine-TuningScenario=Ethanol + Malonaldehyde, Precision=Full2026.06 | 0.6462 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0289 | |
| Joint Fine-TuningScenario=5-Task Mix (MD17)‡, Precision=Full2026.06 | 0.7233 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0291 | |
| Joint Fine-TuningScenario=Naph. + Salicylic + Uracil, Precision=Full2026.06 | 0.725 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0273 | |
| GFFMERGEScenario=Ethanol + Malonaldehyde, Precision=Full2026.06 | 0.733 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0332 | |
| Joint Fine-TuningScenario=Naphthalene + Salicylic Acid, Precision=Full2026.06 | 0.7387 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0242 | |
| Joint Fine-TuningScenario=Ethanol + Malon. + Aspirin, Precision=Full2026.06 | 0.7757 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0304 | |
| GFFMERGEScenario=Naphthalene + Salicylic Acid, Precision=Full2026.06 | 0.8195 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0245 | |
| GFFMERGEScenario=Naph. + Salicylic + Uracil, Precision=Full2026.06 | 0.8659 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0254 | |
| GFFMERGEScenario=5-Task Mix (MD17)‡, Precision=Full2026.06 | 0.8891 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0305 | |
| GFFMERGEScenario=Ethanol + Malon. + Aspirin, Precision=Full2026.06 | 0.8916 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0357 | |
| Joint Fine-TuningScenario=Aspirin + Uracil, Precision=Full2026.06 | 0.9002 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0345 | |
| GFFMERGEScenario=Aspirin + Uracil, Precision=Full2026.06 | 1.0134 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.0334 | |
| Fisher MergingScenario=Aspirin + Uracil, Precision=Full2026.06 | 1.614 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 1.0488 | |
| Fisher MergingScenario=Naphthalene + Salicylic Acid, Precision=Full2026.06 | 1.6666 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 0.7416 | |
| Fisher MergingScenario=Naph. + Salicylic + Uracil, Precision=Full2026.06 | 1.7185 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 1.5439 | |
| Fisher MergingScenario=Ethanol + Malonaldehyde, Precision=Full2026.06 | 1.9703 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 2.2341 | |
| Fisher MergingScenario=5-Task Mix (MD17)‡, Precision=Full2026.06 | 2.2233 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 2.5304 | |
| Fisher MergingScenario=Ethanol + Malon. + Aspirin, Precision=Full2026.06 | 2.2669 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 2.8727 | |
| 2F-Dis.k=22023.02 | — | 0.1305 | 0.1393 | 0.0683 | 0.1474 | 0.0502 | 0.0478 | 0.073 | 0.0786 | 0.1146 | 0.0518 | 0.1071 | 0.0862 | 0.0922 | 0.0395 | 0.1036 | 0.0876 | 18.18 | 2 | 69.68 | 1 | — | |
| 3E-Dis.k=32023.02 | — | 0.1466 | 0.206 | 0.0795 | 0.1471 | 0.0541 | 0.0617 | 0.0739 | 0.0974 | 0.1135 | 0.0478 | 0.1084 | 0.1186 | 0.1004 | 0.0455 | 0.1037 | 0.0921 | 13.51 | 4 | 65.27 | 2 | — | |
| DimeNet2023.02 | — | 0.204 | 0.499 | 0.078 | 0.187 | 0.064 | 0.23 | 0.104 | 0.383 | 0.122 | 0.215 | 0.134 | 0.374 | 0.102 | 0.216 | 0.115 | 0.301 | 0 | 6 | 0 | 9 | — | |
| FCHL2023.02 | — | 0.182 | 0.478 | — | — | 0.054 | 0.136 | 0.081 | 0.245 | 0.117 | 0.151 | 0.114 | 0.221 | 0.098 | 0.203 | 0.104 | 0.105 | 11.58 | 5 | 31.85 | 7 | — | |
| GemNet2023.02 | — | — | 0.2168 | — | 0.1453 | — | 0.0853 | — | 0.1545 | — | 0.0553 | — | 0.1048 | — | 0.06 | — | 0.0969 | — | — | 60.96 | 4 | — | |
| GNN-LF2023.02 | — | 0.1342 | 0.2018 | 0.0686 | 0.1506 | 0.052 | 0.0814 | 0.0764 | 0.1259 | 0.1136 | 0.055 | 0.1081 | 0.1005 | 0.093 | 0.0543 | 0.1037 | 0.0751 | 17.05 | 3 | 63.53 | 3 | — | |
| NequIP2023.02 | — | — | 0.348 | — | 0.187 | — | 0.208 | — | 0.337 | — | 0.097 | — | 0.238 | — | 0.101 | — | 0.173 | — | — | 29.86 | 8 | — | |
| PaiNN2023.02 | — | 0.167 | 0.338 | — | — | 0.064 | 0.224 | 0.091 | 0.319 | 0.166 | 0.077 | 0.166 | 0.195 | 0.095 | 0.094 | 0.106 | 0.139 | -2.09 | 7 | 39.13 | 6 | — | |
| TorchMD2023.02 | — | 0.124 | 0.255 | 0.056 | 0.201 | 0.054 | 0.116 | 0.079 | 0.176 | 0.085 | 0.06 | 0.094 | 0.135 | 0.074 | 0.066 | 0.096 | 0.094 | 26.4 | 1 | 52.4 | 5 | — |