| | n=200 | n=1,024 |
|---|
| Model | z/SO(3) | SO(3)/SO(3) | ASUN | LexiCan | z/SO(3) | SO(3)/SO(3) | ASUN | LexiCan |
|---|
| SchNet | 27.6±0.8 | 28.2±0.8 | 28.1±0.4 | 27.8±1.2 | 27.6±0.2 | 28.2±1.1 | 27.9±0.1 | 27.5±1.6 |
|---|
| EGNN | 33.9±1.7 | 33.3±0.8 | 36.3±0.1 | 32.1±1.1 | 25.7±5.3 | 30.8±2.9 | 27.0±2.5 | 28.9±2.1 |
|---|
| GCN | 7.4±0.3 | 14.7±0.5 | 16.6±1.5 | 25.3±1.3 | 8.9±0.6 | 18.9±0.6 | 20.7±1.4 | 27.1±1.4 |
|---|
| GCNII | 7.7±0.9 | 21.1±1.1 | 24.4±0.4 | 29.5±2.1 | 7.2±1.8 | 20.8±1.1 | 25.2±0.3 | 27.3±2.8 |
|---|
| SchNet-Pos | 10.7±1.0 | 28.6±0.4 | 29.9±0.6 | 33.1±1.8 | 10.2±0.7 | 27.7±1.6 | 31.3±1.7 | 33.5±3.1 |
|---|