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Models/D-MPNN

D-MPNN

Reported on 24 benchmarks across 2 tasks · 1 paper · 16 SOTA

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

Methodology12 results

Molecular Property PredictiononFreeSolv
RMSE· 2019-04-02
2.082
best: 1.09 (SMA)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property Predictiononclintox
ROC-AUC· 2019-04-02
90.6
best: 99.2 (Deep-CBN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononToxCast
ROC-AUC· 2019-04-02
65.5
best: 78.2 (DumplingGNN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononLipophilicity
RMSE· uses extra data· 2019-04-02
0.683
best: 0.603 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononBBBP
ROC-AUC· 2019-04-02
71
best: 96.4 (DumplingGNN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononQM9
MAE· 2019-04-02
0.00814
best: 0.00467 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononQM8
MAE· 2019-04-02
0.019
best: 0.0156 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononBACE
ROC-AUC· 2019-04-02
80.9
best: 88.4 (MolXPT)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononQM7
MAE· 2019-04-02
103.5
best: 41.8 (Uni-Mol)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononSIDER
ROC-AUC· 2019-04-02
57
best: 91.11 (BioAct-Het)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononTox21
ROC-AUC· 2019-04-02
75.9
best: 92.4 (Deep-CBN)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Molecular Property PredictiononESOL
RMSE· uses extra data· 2019-04-02
1.05
best: 0.58 (MPNN)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561

Medical12 results

Atomistic DescriptiononFreeSolv
RMSE· 2019-04-02
2.082
best: 1.09 (SMA)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic Descriptiononclintox
ROC-AUC· 2019-04-02
90.6
best: 99.2 (Deep-CBN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononToxCast
ROC-AUC· 2019-04-02
65.5
best: 78.2 (DumplingGNN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononLipophilicity
RMSE· uses extra data· 2019-04-02
0.683
best: 0.603 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononBBBP
ROC-AUC· 2019-04-02
71
best: 96.4 (DumplingGNN)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononQM9
MAE· 2019-04-02
0.00814
best: 0.00467 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononQM8
MAE· 2019-04-02
0.019
best: 0.0156 (Uni-Mol)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononBACE
ROC-AUC· 2019-04-02
80.9
best: 88.4 (MolXPT)
SOTA
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononQM7
MAE· 2019-04-02
103.5
best: 41.8 (Uni-Mol)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononSIDER
ROC-AUC· 2019-04-02
57
best: 91.11 (BioAct-Het)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononTox21
ROC-AUC· 2019-04-02
75.9
best: 92.4 (Deep-CBN)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561
Atomistic DescriptiononESOL
RMSE· uses extra data· 2019-04-02
1.05
best: 0.58 (MPNN)
Analyzing Learned Molecular Representations for Property Prediction arXiv:1904.01561