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Models/ChemRL-GEM

ChemRL-GEM

Reported on 26 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.

Methodology13 results

Molecular Property PredictiononFreeSolv
RMSE· 2021-06-11
1.877
best: 1.09 (SMA)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property Predictiononclintox
Molecules (M)· 2021-06-11
20
best: 77 (ChemBERTa-2 (MTR-77M))
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononToxCast
ROC-AUC· 2021-06-11
69.2
best: 78.2 (DumplingGNN)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononLipophilicity
RMSE· uses extra data· 2021-06-11
0.66
best: 0.603 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononQM7
MAE· 2021-06-11
58.9
best: 41.8 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononQM9
MAE· 2021-06-11
0.00746
best: 0.00467 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononQM8
MAE· 2021-06-11
0.0171
best: 0.0156 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononBACE
ROC-AUC· 2021-06-11
85.6
best: 88.4 (MolXPT)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property Predictiononclintox
ROC-AUC· 2021-06-11
90.1
best: 99.2 (Deep-CBN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononBBBP
ROC-AUC· 2021-06-11
72.4
best: 96.4 (DumplingGNN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononSIDER
ROC-AUC· 2021-06-11
67.2
best: 91.11 (BioAct-Het)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononTox21
ROC-AUC· 2021-06-11
78.1
best: 92.4 (Deep-CBN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Molecular Property PredictiononESOL
RMSE· uses extra data· 2021-06-11
0.798
best: 0.58 (MPNN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130

Medical13 results

Atomistic DescriptiononFreeSolv
RMSE· 2021-06-11
1.877
best: 1.09 (SMA)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic Descriptiononclintox
Molecules (M)· 2021-06-11
20
best: 77 (ChemBERTa-2 (MTR-77M))
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononToxCast
ROC-AUC· 2021-06-11
69.2
best: 78.2 (DumplingGNN)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononLipophilicity
RMSE· uses extra data· 2021-06-11
0.66
best: 0.603 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononQM7
MAE· 2021-06-11
58.9
best: 41.8 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononQM9
MAE· 2021-06-11
0.00746
best: 0.00467 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononQM8
MAE· 2021-06-11
0.0171
best: 0.0156 (Uni-Mol)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononBACE
ROC-AUC· 2021-06-11
85.6
best: 88.4 (MolXPT)
SOTA
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic Descriptiononclintox
ROC-AUC· 2021-06-11
90.1
best: 99.2 (Deep-CBN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononBBBP
ROC-AUC· 2021-06-11
72.4
best: 96.4 (DumplingGNN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononSIDER
ROC-AUC· 2021-06-11
67.2
best: 91.11 (BioAct-Het)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononTox21
ROC-AUC· 2021-06-11
78.1
best: 92.4 (Deep-CBN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130
Atomistic DescriptiononESOL
RMSE· uses extra data· 2021-06-11
0.798
best: 0.58 (MPNN)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction arXiv:2106.06130