Molecular Force and Energy Prediction R^2 on MD17
99.9R^2 (Force)Joint FT
Evaluation results
| Method | Links | ||
|---|---|---|---|
| Joint FTScenario=5-Task Mix, Backbone=M3GNet2026.06 | 99.9 | 100 | |
| GFFMergeScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99.8 | 100 | |
| Joint FTScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99.8 | 100 | |
| Joint FTScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 99.8 | 100 | |
| GFFMergeScenario=5-Task Mix, Backbone=M3GNet2026.06 | 99.8 | 100 | |
| GFFMergeScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 99.7 | 100 | |
| Joint FT SBScenario=5-Task Mix, Backbone=M3GNet2026.06 | 99.7 | 100 | |
| Joint FT SBScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 99.6 | 100 | |
| FisherScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99.5 | 100 | |
| Joint FT SBScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99.4 | 100 | |
| Wt AvgScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99.3 | 100 | |
| EMRScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 99 | 100 | |
| FisherScenario=5-Task Mix, Backbone=M3GNet2026.06 | 98.7 | 100 | |
| FisherScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 98.4 | 100 | |
| Wt AvgScenario=5-Task Mix, Backbone=M3GNet2026.06 | 98.4 | 100 | |
| EMRScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 98.3 | 100 | |
| TIESScenario=5-Task Mix, Backbone=M3GNet2026.06 | 98.3 | 100 | |
| TIESScenario=Aspirin+Uracil, Backbone=M3GNet2026.06 | 98.2 | 100 | |
| EMRScenario=5-Task Mix, Backbone=M3GNet2026.06 | 98.2 | 100 | |
| Wt AvgScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 98.1 | 100 | |
| TIESScenario=Eth+Mal+Asp, Backbone=M3GNet2026.06 | 96.3 | 100 |