Equilibrium state prediction on Molecule3D Scaffold Split (val)
0.335D-MAEGDB
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| GDB2024.10 | 0.335 | 0.587 | 0.592 | |
| GTMGC2024.10 | 0.406 | 0.675 | 0.678 | |
| RDKit ETKDG2024.10 | 0.531 | 0.874 | 0.928 | |
| GPS2024.10 | 0.538 | 0.885 | 1.031 | |
| RDKit DG2024.10 | 0.542 | 0.872 | 1.001 | |
| DeeperGCN-DAGNN2024.10 | 0.617 | 0.93 | — | |
| GATv22024.10 | 0.778 | 1.385 | 1.254 | |
| GINE2024.10 | 0.883 | 1.517 | 1.407 |