OC
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Adsorption energy prediction | OC20 IS2RE (test) | MAE0.3712 | 16 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (test) | Energy MAE (meV)309 | 15 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (OOD Cat) | Energy MAE (eV)0.5051 | 14 | |
| Initial State to Relaxed State (IS2RS) Prediction | OC22 IS2RS 1.0 (val) | ADwT (ID)63.01 | 12 | |
| Adsorption energy prediction | OC20 IS2RE (val) | MAE403 | 11 | |
| IS2RE (Initial Structure to Relaxed Energy) | OC20 average across all four splits (test) | Energy MAE (meV)348 | 10 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (Out-of-Domain Catalyst) | Energy MAE (eV)0.5369 | 8 | |
| S2EF-Total | OC22 S2EF-Total OOD (val) | Energy MAE (meV)580 | 6 | |
| S2EF-Total | OC22 S2EF-Total ID (val) | Energy MAE (meV)343 | 6 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE | Energy MAE (eV)0.6024 | 5 | |
| Initial Structure to Relaxed Energy | OC20 IS2RE (OOD Ads) | Energy MAE (eV)0.6682 | 5 | |
| Initial State to Relaxed Energy (IS2RE) | OC20 IS2RE ID (test) | eV MAE0.422 | 5 | |
| Reaction Property Prediction | OC20 NEB LAMBench | MAE Activation Energy (eV)1.6 | 4 | |
| Catalytic Reaction Understanding | OC20Bench catalytic reaction | Type Accuracy77.4 | 3 | |
| Catalysis Prediction | OC20 Total Energy ID (val) | Energy MAE32.6 | 3 | |
| Initial State to Relaxed State | OC 2020 (test) | ADwT (OOD Both)52.7 | 2 |
Showing 16 of 16 rows