Molecular Property Regression on QM9
0.0029Gap Energy Error (delta_e)PPGN
Evaluation results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PPGN2020.12 | 0.0029 | 0.0934 | 0.318 | 0.0017 | 0.0021 | 3.78 | 0.0004 | 0.022 | 0.0504 | 0.0294 | 0.024 | 0.144 | |
| Provably Powerful Graph Networks (Ours 2)b (hidden units)=400, d (blocks)=2, suffix (network architecture)=(i)2019.05 | 0.0029 | 0.0934 | 0.318 | 0.0017 | 0.0021 | 3.78 | 0.0004 | 0.022 | 0.0504 | 0.0294 | 0.024 | 0.144 | |
| ExpC-snumber of heads=8, s=in {4, 8, 16, 32}2020.12 | 0.0036 | 0.368 | 0.244 | 0.0025 | 0.0026 | 16.3 | 0.0002 | 0.0151 | 0.0167 | 0.0165 | 0.0165 | 0.0962 | |
| CombCnumber of heads=8, s=in {4, 8, 16, 32}2020.12 | 0.0039 | 0.399 | 0.241 | 0.0026 | 0.0028 | 15.9 | 0.0002 | 0.0144 | 0.0145 | 0.0147 | 0.014 | 0.0858 | |
| Provably Powerful Graph Networks (Ours 1)b (hidden units)=400, d (blocks)=2, suffix (network architecture)=(ii)2019.05 | 0.0041 | 0.231 | 0.382 | 0.0028 | 0.0029 | 16.07 | 0.0006 | 0.234 | 0.234 | 0.229 | 0.238 | 0.184 | |
| GAT-snumber of heads=8, s=in {4, 8, 16, 32}2020.12 | 0.0046 | 0.452 | 0.286 | 0.0032 | 0.0033 | 22.7 | 0.0002 | 0.0212 | 0.0223 | 0.0223 | 0.0219 | 0.1247 | |
| Uni-MolInput Modality=Molecular graph, uses ground-truth 3D conformers=true2026.05 | 0.0047 | — | — | — | — | — | — | — | — | — | — | — | |
| GINO*batch normalization=false2020.12 | 0.0047 | 0.471 | 0.281 | 0.0033 | 0.0034 | 22.9 | 0.0002 | 0.0244 | 0.0245 | 0.0233 | 0.0255 | 0.1283 | |
| k-GNN2020.12 | 0.0048 | 0.476 | 0.27 | 0.0034 | 0.0035 | 22.9 | 0.0002 | 0.0427 | 0.111 | 0.0419 | 0.0469 | 0.0944 | |
| 123-gnn2019.05 | 0.0048 | 0.476 | 0.27 | 0.0034 | 0.0035 | 22.9 | 0.0002 | 0.0427 | 0.111 | 0.0419 | 0.0469 | 0.0944 | |
| MPNN2019.05 | 0.0066 | 0.358 | 0.89 | 0.0054 | 0.0062 | 28.5 | 0.0022 | — | — | — | — | 0.42 | |
| MolSightInput Modality=2D image, Training Curriculum=S62026.05 | 0.007 | — | — | — | — | — | — | 1.99 | — | — | — | — | |
| DTNN2019.05 | 0.0112 | 0.244 | 0.95 | 0.0039 | 0.0051 | 17 | 0.0017 | — | — | — | — | 0.27 | |
| MOLEBLENDInput Modality=Molecular graph2026.05 | 0.0348 | — | — | — | — | — | — | 11.82 | — | — | — | — | |
| MOLINTERACTInput Modality=Molecular graph2026.05 | 0.0356 | — | — | — | — | — | — | 7.72 | — | — | — | — | |
| MoleculeSDEInput Modality=Molecular graph2026.05 | 0.0418 | — | — | — | — | — | — | 12.04 | — | — | — | — | |
| GraphMVPInput Modality=Molecular graph2026.05 | 0.042 | — | — | — | — | — | — | 13.07 | — | — | — | — | |
| 3D InfoMaxInput Modality=Molecular graph2026.05 | 0.0421 | — | — | — | — | — | — | 13.3 | — | — | — | — | |
| DTNN2020.12 | — | 0.244 | 0.95 | — | — | 17 | — | 2.43 | 2.43 | 2.43 | 2.43 | 0.27 | |
| MPNN2020.12 | — | 0.358 | 0.89 | — | — | 28.5 | — | 2 | 2 | 2 | 2 | 0.42 |