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Models/GROVER (base)

GROVER (base)

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

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

Methodology12 results

Molecular Property Predictiononclintox
Molecules (M)· 2020-06-18
11
best: 77 (ChemBERTa-2 (MTR-77M))
SOTA
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononFreeSolv
RMSE· 2020-06-18
2.176
best: 1.09 (SMA)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property Predictiononclintox
ROC-AUC· 2020-06-18
81.2
best: 99.2 (Deep-CBN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononToxCast
ROC-AUC· 2020-06-18
65.4
best: 78.2 (DumplingGNN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononLipophilicity
RMSE· uses extra data· 2020-06-18
0.817
best: 0.603 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononQM7
MAE· 2020-06-18
94.5
best: 41.8 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononBBBP
ROC-AUC· 2020-06-18
70
best: 96.4 (DumplingGNN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononQM9
MAE· 2020-06-18
0.00984
best: 0.00467 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononQM8
MAE· 2020-06-18
0.0218
best: 0.0156 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononSIDER
ROC-AUC· 2020-06-18
64.8
best: 91.11 (BioAct-Het)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononTox21
ROC-AUC· 2020-06-18
74.3
best: 92.4 (Deep-CBN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Molecular Property PredictiononBACE
ROC-AUC· 2020-06-18
82.6
best: 88.4 (MolXPT)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835

Medical12 results

Atomistic Descriptiononclintox
Molecules (M)· 2020-06-18
11
best: 77 (ChemBERTa-2 (MTR-77M))
SOTA
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononFreeSolv
RMSE· 2020-06-18
2.176
best: 1.09 (SMA)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic Descriptiononclintox
ROC-AUC· 2020-06-18
81.2
best: 99.2 (Deep-CBN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononToxCast
ROC-AUC· 2020-06-18
65.4
best: 78.2 (DumplingGNN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononLipophilicity
RMSE· uses extra data· 2020-06-18
0.817
best: 0.603 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononQM7
MAE· 2020-06-18
94.5
best: 41.8 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononBBBP
ROC-AUC· 2020-06-18
70
best: 96.4 (DumplingGNN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononQM9
MAE· 2020-06-18
0.00984
best: 0.00467 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononQM8
MAE· 2020-06-18
0.0218
best: 0.0156 (Uni-Mol)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononSIDER
ROC-AUC· 2020-06-18
64.8
best: 91.11 (BioAct-Het)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononTox21
ROC-AUC· 2020-06-18
74.3
best: 92.4 (Deep-CBN)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835
Atomistic DescriptiononBACE
ROC-AUC· 2020-06-18
82.6
best: 88.4 (MolXPT)
Self-Supervised Graph Transformer on Large-Scale Molecular Data arXiv:2007.02835