OC20
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Initial Structure to Relaxed Energy | OC20 IS2RE (val) | Energy MAE (ID)0.3663 | 39 | |
| S2EF (Structure to Energy and Forces) | OC20 average across all four splits (val) | Force MAE (meV/Å)0.297 | 30 | |
| S2EF (Structure to Energy and Forces) | OC20 average across all four splits (test) | Force MAE (meV/Å)19 | 27 | |
| Structure to Energy and Forces | OC20 S2EF 2M (val) | Energy MAE286 | 26 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (ID) | Energy MAE (eV)0.5088 | 22 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (Out-of-Domain Both) | Energy MAE (eV)0.619 | 13 | |
| Initial State to Relaxed Energy (IS2RE) | OC20 IS2RE OOD Adsorbate (test) | MAE (eV)0.565 | 13 | |
| Structure to Energy and Forces | OC20 S2EF (test) | Energy MAE (meV)219 | 12 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE Direct (test) | Energy MAE (ID)516 | 11 | |
| Initial Structure to Relaxed Energy (IS2RE) prediction | OC20 IS2RE (Average) | Energy MAE (eV)0.5489 | 9 | |
| Initial Structure to Relaxed Energy (IS2RE) prediction | OC20 IS2RE (OOD-BOTH) | Energy MAE (eV)0.5449 | 9 | |
| Initial Structure to Relaxed Energy (IS2RE) prediction | OC20 IS2RE (OOD-ADS) | Energy MAE (eV)0.6115 | 9 | |
| Catalysis Prediction | OC20 Total Energy OOD-Both (val) | Energy49.8 | 9 | |
| Relaxed adsorption-energy prediction | OC20 460k (test) | MAE [eV]0.486 | 8 | |
| Energy and Force Prediction | OC20 Total Energy (val ID) | Energy32.6 | 6 | |
| Catalysis Prediction | OC20 Ads. Energy OOD-Both (test) | Energy43.5 | 5 | |
| Catalysis Prediction | OC20 Ads. Energy ID (test) | Energy32.4 | 5 | |
| Adsorbate placement | OC20 Dense (OOD) | SR@132 | 4 | |
| Adsorbate placement | OC20-Dense 44 systems (ID) | SR@134.1 | 4 | |
| Adsorption-energy prediction | OC20 16k Dense | Improvement MAE vs CatBERTa (%)-7.38 | 3 | |
| Adsorption-energy prediction | OC20 (460k) | Improvement MAE (%) vs CatBERTa-9.82 | 3 |
Showing 21 of 21 rows