Toxicity Prediction on Tox21 (scaffold)
0.807AUCToxicBlend
Evaluation Results
| Method | Links | |
|---|---|---|
| ToxicBlendEnsemble=Proposed Blending2018.06 | 0.807 | |
| XgbFeatures=PLD2018.06 | 0.803 | |
| Pred. Avg.Ensemble=Simple Averaging2018.06 | 0.793 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.05 | 0.783 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.05 | 0.781 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.05 | 0.779 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.05 | 0.778 | |
| XgbFeatures=SNG2018.06 | 0.777 | |
| XgbFeatures=PCFP2018.06 | 0.773 | |
| NNFeatures=SNG2018.06 | 0.77 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.05 | 0.77 | |
| APTBase Model=Mole-BERT2023.11 | 0.77 | |
| Mole-BERTPre-training strategy=Mole-BERT2023.11 | 0.768 | |
| GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.05 | 0.767 | |
| APTBase Model=EdgePred2023.11 | 0.765 | |
| MAMPre-training strategy=MAM2023.11 | 0.762 | |
| NNFeatures=PCFP2018.06 | 0.761 | |
| GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.05 | 0.76 | |
| EdgePredPre-training strategy=EdgePred2023.11 | 0.76 | |
| MAMEncoder=vanilla VQ-VAE2023.11 | 0.758 | |
| GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.05 | 0.757 | |
| GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.05 | 0.753 | |
| GraphMAEPre-training strategy=GraphMAE2023.11 | 0.752 | |
| MGSSLPre-training strategy=MGSSL2023.11 | 0.752 | |
| NNFeatures=PLD2018.06 | 0.751 | |
| DCGCFeatures=DC2018.06 | 0.751 | |
| GraphCLPre-training strategy=GraphCL2023.11 | 0.751 | |
| AttrMaskPre-training strategy=AttrMask2023.11 | 0.751 | |
| GraphLoGPre-training strategy=GraphLoG2023.11 | 0.75 | |
| G-ContextualPre-training strategy=G-Contextual2023.11 | 0.75 | |
| GPT-GNNPre-training strategy=GPT-GNN2023.11 | 0.749 | |
| AD-GCLPre-training strategy=AD-GCL2023.11 | 0.749 | |
| GraphMVPPre-training strategy=GraphMVP2023.11 | 0.749 | |
| TMCLPre-training strategy=TMCL2023.11 | 0.749 | |
| JOAOPre-training strategy=JOAO2023.11 | 0.748 | |
| No pretrainPre-training strategy=No pre-train (scratch)2023.11 | 0.746 | |
| 3D InfoMaxPre-training strategy=3D InfoMax2023.11 | 0.745 | |
| SimGRACEPre-training strategy=SimGRACE2023.11 | 0.744 | |
| TMCLMode=w/o Ltri2023.11 | 0.741 | |
| GINGraph-level pre-training=None, Node-level pre-training=None2019.05 | 0.74 | |
| ContextPredPre-training strategy=ContextPred2023.11 | 0.736 | |
| G-MotifPre-training strategy=G-Motif2023.11 | 0.736 | |
| TMCLMode=w/o Lcon2023.11 | 0.735 | |
| InfoGraphPre-training strategy=InfoGraph2023.11 | 0.733 | |
| DCNNRFeatures=DC2018.06 | 0.73 | |
| DCNNFeatures=DC2018.06 | 0.724 |