Energy Prediction on rMD17 revised (test)
19.5Aspirin EnergyNequIP
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NequIPNtrain=50, Averaging over independent runs=52024.05 | 19.5 | 6 | 0.6 | 8.7 | 12.7 | 2.1 | 14.3 | 8 | 3.3 | 7.3 | |
| MACENtrain=50, Averaging over independent runs=52024.05 | 17 | 5.4 | 0.7 | 6.7 | 10 | 2.1 | 9.7 | 6.5 | 3.1 | 4.4 | |
| ICTPsymNtrain=50, Averaging over independent runs=52024.05 | 14.84 | 5.47 | 0.38 | 6.15 | 9.72 | 2.06 | 8.94 | 5.95 | 2.45 | 4.66 | |
| TensorNetNtrain=950, Averaging over independent runs=52024.05 | 2.4 | 0.7 | 0.02 | 0.5 | 0.8 | 0.2 | 1.3 | 0.8 | 0.3 | 0.4 | |
| AllegroNtrain=950, Averaging over independent runs=52024.05 | 2.3 | 1.2 | 0.3 | 0.4 | 0.6 | 0.2 | 1.5 | 0.9 | 0.4 | 0.6 | |
| NequIPNtrain=950, Averaging over independent runs=52024.05 | 2.3 | 0.7 | 0.04 | 0.4 | 0.8 | 0.9 | 1.4 | 0.7 | 0.3 | 0.4 | |
| ICTPsymNtrain=950, Averaging over independent runs=52024.05 | 2.27 | 1.2 | 0.26 | 0.43 | 0.82 | 0.56 | 1.44 | 0.97 | 0.46 | 0.57 | |
| MACENtrain=950, Averaging over independent runs=52024.05 | 2.2 | 1.2 | 0.4 | 0.4 | 0.8 | 0.5 | 1.3 | 0.9 | 0.5 | 0.5 |