Graph Neural Force Field Merging on MD17
36.87Time (s)Wt Avg
Evaluation results
| Method | Links | |
|---|---|---|
| Wt AvgBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 36.87 | |
| TIESBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 37.04 | |
| GFFMergeBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 45 | |
| EMRBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 45.41 | |
| Wt AvgBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 62.73 | |
| TIESBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 62.93 | |
| GFFMergeBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 71.17 | |
| EMRBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 71.59 | |
| FisherBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 77.53 | |
| FisherBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 111.11 | |
| Wt AvgBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 211.1 | |
| TIESBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 211.37 | |
| EMRBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 220.29 | |
| GFFMergeBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 226.74 | |
| FisherBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 277.83 | |
| Joint FTBackbone=M3GNet, Scenario=Aspirin + Uracil2026.06 | 723.82 | |
| Joint FTBackbone=M3GNet, Scenario=Ethanol + Malonaldehyde + Aspirin2026.06 | 784.15 | |
| Joint FTBackbone=M3GNet, Scenario=5-Task Mix2026.06 | 1,665.18 |