Tasks SotA Datasets Papers Methods Submit About

Papers With Code 2

A community resource for machine learning research: papers, code, benchmarks, and state-of-the-art results.

Explore

Notable Benchmarks All SotA Datasets Papers Methods

Community

Submit Results About

Data sourced from the PWC Archive (CC-BY-SA 4.0). Built by the community, for the community.

Models/AttentiveFP

AttentiveFP

Reported on 46 benchmarks across 4 tasks · 1 paper

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
0.814
best: 0.859 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.BBB_Martins· 2021-02-18
0.855
best: 0.905 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Bioavailability_Ma· 2021-02-18
0.632
best: 0.7 (XGBoost)
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
0.749
best: 0.877 (XGBoost)
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
0.375
best: 0.68 (XGBoost)
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
0.646
best: 0.794 (XGBoost)
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
0.574
best: 0.704 (AttrMasking)
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
0.851
best: 0.902 (AttrMasking)
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
0.576
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
0.401
best: 0.599 (GCN)
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
0.289
best: 0.587 (XGBoost)
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
0.365
best: 0.586 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.DILI· 2021-02-18
0.886
best: 0.933 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.HIA_Hou· 2021-02-18
0.974
best: 0.987 (XGBoost)
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
0.085
best: 0.396 (XGBoost)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.LD50_Zhu· 2021-02-18
0.678
best: 0.685 (AttrMasking)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Lipophilicity_AstraZeneca· 2021-02-18
0.572
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
9.373
best: 10.194 (GCN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Pgp_Broccatelli· 2021-02-18
0.892
best: 0.929 (AttrMasking)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.Solubility_AqSolDB· 2021-02-18
0.776
best: 1.026 (AttrMasking)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Drug Discoveryontdcommons
TDC.VDss_Lombardo· 2021-02-18
0.241
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
0.825
best: 0.841 (MLP-RDKit2D)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Atomistic DescriptiononBBBP
ROC-AUC· 2021-02-18
85.5
best: 96.4 (DumplingGNN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548
Therapeutics Data Commonsontdcommons
TDC.AMES· 2021-02-18
0.814
best: 0.859 (XGBoost)
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
0.855
best: 0.905 (XGBoost)
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
0.632
best: 0.7 (XGBoost)
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
0.749
best: 0.877 (XGBoost)
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
0.375
best: 0.68 (XGBoost)
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
0.646
best: 0.794 (XGBoost)
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
0.574
best: 0.704 (AttrMasking)
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
0.851
best: 0.902 (AttrMasking)
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
0.576
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
0.401
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_Hepatocyte_AZ· 2021-02-18
0.289
best: 0.587 (XGBoost)
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
0.365
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.DILI· 2021-02-18
0.886
best: 0.933 (XGBoost)
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
0.974
best: 0.987 (XGBoost)
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
0.085
best: 0.396 (XGBoost)
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
0.678
best: 0.685 (AttrMasking)
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
0.572
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
9.373
best: 10.194 (GCN)
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
0.892
best: 0.929 (AttrMasking)
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
0.776
best: 1.026 (AttrMasking)
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
0.241
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
0.825
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
85.5
best: 96.4 (DumplingGNN)
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development arXiv:2102.09548