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ResearchFormerly WizWand

Molecular Property Prediction on ToxCast (scaffold)

66.5ROC-AUCGIN
58.38860.49462.664.706May 29, 2019Jul 12, 2020Aug 26, 2021Oct 11, 2022Nov 25, 2023Jan 8, 2025Feb 23, 2026
Updated 7mo ago

Evaluation results

MethodLinks
GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.0566.5
GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.0565.7
GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0565.6
GraSPNet2026.0265.5
GraphMAE22026.0265.4
Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0565.3
SimSGT2026.0265.2
GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.0565.1
APTBase Model=Mole-BERT2023.1165
GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.0564.9
GraphMAE2026.0264.8
GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0564.6
Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0564.5
GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.0564.4
APTBase Model=EdgePred2023.1164.3
Mole-BERTPre-training strategy=Mole-BERT2023.1164.3
Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0564.3
GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.0564.2
AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0564.2
GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.0564.1
EdgePredPre-training strategy=EdgePred2023.1164.1
MGSSL2026.0264.1
GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0564.1
GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.0563.9
MAMPre-training strategy=MAM2023.1163.9
JOAO2026.0263.9
ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.9
Mole-BERT2026.0263.7
GraphMAEPre-training strategy=GraphMAE2023.1163.6
GraphLOG2026.0263.6
3D InfoMaxPre-training strategy=3D InfoMax2023.1163.5
CP2026.0263.5
GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.5
GINGraph-level pre-training=None, Node-level pre-training=None2019.0563.4
GraphLoGPre-training strategy=GraphLoG2023.1163.4
AD-GCLPre-training strategy=AD-GCL2023.1163.4
MGSSLPre-training strategy=MGSSL2023.1163.3
AttrMaskPre-training strategy=AttrMask2023.1163.3
Attr mask2026.0263.3
GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0563.3
UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.3
TMCLPre-training strategy=TMCL2023.1163.2
GraphMVPPre-training strategy=GraphMVP2023.1163.1
MAMEncoder=vanilla VQ-VAE2023.1163.1
GraphCL2026.0263.1
GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0563.1
Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0563.1
AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.1
GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.1
RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0563.1
GraphCLPre-training strategy=GraphCL2023.1163
ADGCL2026.0263
JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0562.9
G-ContextualPre-training strategy=G-Contextual2023.1162.8
JOAOPre-training strategy=JOAO2023.1162.8
GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.0562.7
InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0562.7
ContextPredPre-training strategy=ContextPred2023.1162.6
SimGRACEPre-training strategy=SimGRACE2023.1162.6
SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0562.6
GPT-GNNPre-training strategy=GPT-GNN2023.1162.5
TMCLMode=w/o Ltri2023.1162.4
No Pre-train2026.0262.4
GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0562.4
G-MotifPre-training strategy=G-Motif2023.1162.3
Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0562.2
BGRL2026.0262.1
MAE2026.0262
InfoGraphPre-training strategy=InfoGraph2023.1161.8
TMCLMode=w/o Lcon2023.1161.8
Infomax2026.0261.8
No pretrainPre-training strategy=No pre-train (scratch)2023.1161.7
GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0561.6
SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0561.4
S2GAE2026.0258.7