OC20
Benchmarks
TaskDatasetSOTA resultTrendResults
OC20 IS2RE (val)
0.366Energy MAE (ID)
39
OC20 average across all four splits (val)
0.297Force MAE (meV/Å)
30
OC20 average across all four splits (test)
19Force MAE (meV/Å)
27
OC20 S2EF 2M (val)
286Energy MAE
26
OC20 IS2RE (ID)
0.509Energy MAE (eV)
22
OC20 IS2RE (Out-of-Domain Both)
0.619Energy MAE (eV)
13
OC20 IS2RE OOD Adsorbate (test)
0.565MAE (eV)
13
OC20 S2EF (test)
219Energy MAE (meV)
12
OC20 IS2RE Direct (test)
516Energy MAE (ID)
11
OC20 340k (test)
0.424MAE (eV)
10
OC20 IS2RE (Average)
0.549Energy MAE (eV)
9
OC20 IS2RE (OOD-BOTH)
0.545Energy MAE (eV)
9
OC20 IS2RE (OOD-ADS)
0.612Energy MAE (eV)
9
OC20 Total Energy OOD-Both (val)
49.8Energy
9
OC20 460k (test)
0.486MAE [eV]
8
OC20 IS2RE-Direct (val)
0.507Energy MAE (ID)
7
OC20-Dense (16k) (test)
0.382MAE (eV)
6
OC20 Total Energy (val ID)
32.6Energy
6
OC20 ID split (val)
17.5Force MAE (meV/Å)
5
OC20 Ads. Energy OOD-Both (test)
43.5Energy
5
OC20 Ads. Energy ID (test)
32.4Energy
5
OC20 Dense (OOD)
32SR@1
4
OC20-Dense 44 systems (ID)
34.1SR@1
4
OC20 16k Dense
-7.38Improvement MAE vs CatBERTa (%)
3
OC20 (460k)
-9.82Improvement MAE (%) vs CatBERTa
3