HOMO-LUMO gap prediction on QM9 (5-fold cross-validation)
0.804R2 (Full)ANI-2x
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| ANI-2xArchitecture=Handcrafted descriptors, Pre-training=QM92026.03 | 0.804 | 0.283 | 0.792 | |
| MACEArchitecture=Tensor product equivariant, Pre-training=MPTraj2026.03 | 0.784 | 0.283 | 0.782 | |
| ViSNetArchitecture=Vector-scalar equivariant, Pre-training=QM92026.03 | 0.586 | 0.283 | 0.44 | |
| SchNetArchitecture=Learned invariant, Pre-training=QM92026.03 | 0.572 | 0.283 | 0.43 | |
| DimeNet++Architecture=Directional invariant, Pre-training=QM92026.03 | 0.44 | 0.283 | 0.283 |