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Models/AttrMasking

AttrMasking

Reported on 46 benchmarks across 4 tasks · 1 paper · 28 SOTA

Note: results are matched by exact model name. Different papers may use the same name for different model variants.

Medical45 results

Drug Discoveryontdcommons
TDC.AMES· 2021-02-18
0.842
best: 0.859 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.BBB_Martins· 2021-02-18
0.892
best: 0.905 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP2C9_Inhibition_Veith· 2021-02-18
0.829
best: 0.877 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP2C9_Substrate_CarbonMangels· 2021-02-18
0.381
best: 0.68 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP2D6_Inhibition_Veith· 2021-02-18
0.721
best: 0.794 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP2D6_Substrate_CarbonMangels· 2021-02-18
0.704
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP3A4_Inhibition_Veith· 2021-02-18
0.902
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Clearance_Hepatocyte_AZ· 2021-02-18
0.413
best: 0.587 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.DILI· 2021-02-18
0.919
best: 0.933 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.HIA_Hou· 2021-02-18
0.978
best: 0.987 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.LD50_Zhu· 2021-02-18
0.685
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Pgp_Broccatelli· 2021-02-18
0.929
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Solubility_AqSolDB· 2021-02-18
1.026
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Atomistic DescriptiononBBBP
ROC-AUC· 2021-02-18
89.2
best: 96.4 (DumplingGNN)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.AMES· 2021-02-18
0.842
best: 0.859 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.BBB_Martins· 2021-02-18
0.892
best: 0.905 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP2C9_Inhibition_Veith· 2021-02-18
0.829
best: 0.877 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP2C9_Substrate_CarbonMangels· 2021-02-18
0.381
best: 0.68 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP2D6_Inhibition_Veith· 2021-02-18
0.721
best: 0.794 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP2D6_Substrate_CarbonMangels· 2021-02-18
0.704
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP3A4_Inhibition_Veith· 2021-02-18
0.902
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Clearance_Hepatocyte_AZ· 2021-02-18
0.413
best: 0.587 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.DILI· 2021-02-18
0.919
best: 0.933 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.HIA_Hou· 2021-02-18
0.978
best: 0.987 (XGBoost)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.LD50_Zhu· 2021-02-18
0.685
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Pgp_Broccatelli· 2021-02-18
0.929
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Solubility_AqSolDB· 2021-02-18
1.026
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Bioavailability_Ma· 2021-02-18
0.577
best: 0.7 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.CYP3A4_Substrate_CarbonMangels· 2021-02-18
0.582
best: 0.648 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Caco2_Wang· 2021-02-18
0.546
best: 0.599 (GCN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Clearance_Microsome_AZ· 2021-02-18
0.585
best: 0.586 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Half_Life_Obach· 2021-02-18
0.151
best: 0.396 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Lipophilicity_AstraZeneca· 2021-02-18
0.547
best: 0.574 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.PPBR_AZ· 2021-02-18
10.075
best: 10.194 (GCN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.VDss_Lombardo· 2021-02-18
0.559
best: 0.612 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.hERG· 2021-02-18
0.778
best: 0.841 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Bioavailability_Ma· 2021-02-18
0.577
best: 0.7 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.CYP3A4_Substrate_CarbonMangels· 2021-02-18
0.582
best: 0.648 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Caco2_Wang· 2021-02-18
0.546
best: 0.599 (GCN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Clearance_Microsome_AZ· 2021-02-18
0.585
best: 0.586 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Half_Life_Obach· 2021-02-18
0.151
best: 0.396 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.Lipophilicity_AstraZeneca· 2021-02-18
0.547
best: 0.574 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.PPBR_AZ· 2021-02-18
10.075
best: 10.194 (GCN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.VDss_Lombardo· 2021-02-18
0.559
best: 0.612 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.hERG· 2021-02-18
0.778
best: 0.841 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548

Methodology1 result

Molecular Property PredictiononBBBP
ROC-AUC· 2021-02-18
89.2
best: 96.4 (DumplingGNN)
SOTA
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548