Force Prediction on MD17
0.5246Force MAE (kcal/mol/Å)Joint FT
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Joint FTScenario=Naph. + Salicylic + Uracil2026.06 | 0.5246 | — | — | — | — | — | — | — | — | — | |
| Joint FTScenario=Naphthalene + Salicylic Acid2026.06 | 0.544 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=Naphthalene + Salicylic Acid2026.06 | 0.6217 | — | — | — | — | — | — | — | — | — | |
| Joint FTScenario=5-Task Mix (MD17)‡2026.06 | 0.6254 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=Naph. + Salicylic + Uracil2026.06 | 0.6686 | — | — | — | — | — | — | — | — | — | |
| Joint FTScenario=Aspirin + Uracil2026.06 | 0.781 | — | — | — | — | — | — | — | — | — | |
| Joint FTScenario=Ethanol + Malon. + Aspirin2026.06 | 0.8479 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=Aspirin + Uracil2026.06 | 0.8543 | — | — | — | — | — | — | — | — | — | |
| Joint FTScenario=Ethanol + Malonaldehyde2026.06 | 0.8724 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=5-Task Mix (MD17)‡2026.06 | 0.9372 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=Ethanol + Malonaldehyde2026.06 | 0.9521 | — | — | — | — | — | — | — | — | — | |
| GFFMERGEScenario=Ethanol + Malon. + Aspirin2026.06 | 1.0123 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=Naphthalene + Salicylic Acid2026.06 | 1.8898 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=Naphthalene + Salicylic Acid2026.06 | 2.3657 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=Ethanol + Malonaldehyde2026.06 | 2.959 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=Ethanol + Malon. + Aspirin2026.06 | 3.2522 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=Naph. + Salicylic + Uracil2026.06 | 3.4143 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=Ethanol + Malonaldehyde2026.06 | 3.9141 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=5-Task Mix (MD17)‡2026.06 | 4.058 | — | — | — | — | — | — | — | — | — | |
| Wt AvgScenario=Aspirin + Uracil2026.06 | 4.0646 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=Naph. + Salicylic + Uracil2026.06 | 4.2215 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=Ethanol + Malon. + Aspirin2026.06 | 4.3496 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=Aspirin + Uracil2026.06 | 4.8746 | — | — | — | — | — | — | — | — | — | |
| FisherScenario=5-Task Mix (MD17)‡2026.06 | 5.0479 | — | — | — | — | — | — | — | — | — | |
| (random init)Pretraining=random init2024.05 | — | 1.203 | 0.38 | 0.386 | 0.794 | 0.587 | 0.826 | 0.568 | 0.773 | — | |
| 3D InfoGraphPretraining=3D InfoGraph2024.05 | — | 1.61 | 0.415 | 0.56 | 0.9 | 0.788 | 1.278 | 0.768 | 1.11 | — | |
| 3D InfoMaxPretraining=3D InfoMax2024.05 | — | 1.142 | 0.388 | 0.469 | 0.731 | 0.785 | 0.798 | 0.516 | 0.64 | — | |
| Angle PredictionPretraining=Angle Prediction2024.05 | — | 1.542 | 0.447 | 0.669 | 1.022 | 0.68 | 1.032 | 0.623 | 0.768 | — | |
| DenoisingPretraining=Denoising2024.05 | — | 1.364 | 0.391 | 0.432 | 0.83 | 0.599 | 0.817 | 0.628 | 0.607 | — | |
| Distance PredictionPretraining=Distance Prediction2024.05 | — | 1.427 | 0.396 | 0.434 | 0.818 | 0.793 | 0.952 | 0.509 | 1.567 | — | |
| EBM-NCEPretraining=EBM-NCE2024.05 | — | 1.251 | 0.373 | 0.457 | 0.829 | 0.512 | 0.99 | 0.56 | 0.742 | — | |
| EMRScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 11.907 | |
| EMRScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 20.231 | |
| EMRScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 35.14 | |
| FisherScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 10.979 | |
| FisherScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 12.121 | |
| FisherScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 12.494 | |
| GeoSSLPretraining=GeoSSL2024.05 | — | 1.107 | 0.36 | 0.357 | 0.737 | 0.568 | 0.902 | 0.484 | 0.502 | — | |
| GFFMergeScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 1.635 | |
| GFFMergeScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 2.157 | |
| GFFMergeScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 1.865 | |
| GraphMVPPretraining=GraphMVP2024.05 | — | 1.126 | 0.377 | 0.43 | 0.726 | 0.498 | 0.74 | 0.508 | 0.62 | — | |
| InfoNCEPretraining=InfoNCE2024.05 | — | 1.132 | 0.395 | 0.466 | 0.888 | 0.542 | 0.831 | 0.554 | 0.664 | — | |
| Joint FTScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 1.339 | |
| Joint FTScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 1.602 | |
| Joint FTScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 1.119 | |
| Joint FT SBScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 2.426 | |
| Joint FT SBScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 2.942 | |
| Joint FT SBScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 2.122 | |
| MoleculeSDE (VE)Pretraining=MoleculeSDE (VE)2024.05 | — | 1.112 | 0.304 | 0.282 | 0.52 | 0.455 | 0.725 | 0.515 | 0.447 | — | |
| MoleculeSDE (VP)Pretraining=MoleculeSDE (VP)2024.05 | — | 1.244 | 0.315 | 0.338 | 0.488 | 0.432 | 0.712 | 0.478 | 0.468 | — | |
| RRPretraining=RR2024.05 | — | 1.215 | 0.393 | 0.514 | 1.092 | 0.596 | 0.847 | 0.57 | 0.711 | — | |
| SubGDiffPretraining=Ours2024.05 | — | 0.88 | 0.252 | 0.258 | 0.459 | 0.325 | 0.572 | 0.362 | 0.42 | — | |
| TIESScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 8.492 | |
| TIESScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 10.164 | |
| TIESScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 8.351 | |
| Type PredictionPretraining=Type Prediction2024.05 | — | 1.383 | 0.402 | 0.45 | 0.879 | 0.622 | 1.028 | 0.662 | 0.84 | — | |
| Wt AvgScenario=Aspirin + Uracil, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 7.898 | |
| Wt AvgScenario=Ethanol + Malonaldehyde + Aspirin, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 12.436 | |
| Wt AvgScenario=5-Task Mix, Foundation Model=Orb2026.06 | — | — | — | — | — | — | — | — | — | 11.125 |