Molecular Property Prediction on ToxCast MoleculeNet (scaffold)
0.782ROC AUCDumplingGNN
Evaluation Results
| Method | Links | |
|---|---|---|
| DumplingGNN2024.09 | 0.782 | |
| GraphConv + dummy super nodeGraph construction=dummy super node2024.09 | 0.768 | |
| MolXPT2024.09 | 0.696 | |
| Uni-Mol2024.09 | 0.692 | |
| PretrainGNN2024.09 | 0.691 | |
| GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.03 | 0.666 | |
| StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.661 | |
| BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.658 | |
| GROVER_largeModel scale=large2024.09 | 0.657 | |
| Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.03 | 0.657 | |
| L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.657 | |
| Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.657 | |
| DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.656 | |
| D-MPNN2024.09 | 0.655 | |
| GraphMVP2024.09 | 0.653 | |
| Attentive FP2024.09 | 0.637 | |
| MolCLR2024.09 | 0.631 |