Force and Energy Prediction on MD17 Aspirin + Uracil
0.496ForceJoint FT
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| Joint FTArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.496 | 0 | — | — | |
| GFFMERGEArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.509 | 0 | — | — | |
| Wt AvgArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.543 | 0 | — | — | |
| FisherArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.561 | 0 | — | — | |
| EMRArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.653 | 0 | — | — | |
| TIESArchitecture=M3GNet, Simulation Steps=1000-step2026.06 | 0.707 | 0 | — | — | |
| Joint FTStrategy=Joint Fine-Tuning, Precision=Full precision2026.06 | 0.9002 | 0.0345 | — | — | |
| Joint FTPrecision=Full Precision2026.06 | 0.9002 | 0.0345 | — | — | |
| GFFMERGEMerging Strategy=GFFMERGE, Precision=Full precision2026.06 | 1.0134 | 0.0334 | — | — | |
| GFFMERGEPrecision=Full Precision2026.06 | 1.0134 | 0.0334 | — | — | |
| Weight AveragingMerging Strategy=Weight Averaging, Precision=Full precision2026.06 | 1.7943 | 0.8182 | — | — | |
| TIESPrecision=Full Precision2026.06 | 2.9999 | 4.0792 | — | — | |
| EMRBackbone=M3GNet2026.06 | — | — | 1.87 | 1.17 | |
| FisherBackbone=M3GNet2026.06 | — | — | 1.61 | 1.05 | |
| GFFMERGEBackbone=M3GNet2026.06 | — | — | 1.01 | 0.03 | |
| Joint FTBackbone=M3GNet2026.06 | — | — | 0.9 | 0.03 | |
| TIESBackbone=M3GNet2026.06 | — | — | 3 | 4.08 | |
| Wt AveragingBackbone=M3GNet2026.06 | — | — | 1.79 | 0.82 |