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Models/Uni-Mol

Uni-Mol

Reported on 36 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.

Methodology20 results

  • Molecular Property PredictiononMoleculeNet
    AUC· 2022-11-16
    0.77
    SOTA
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononBBBP
    ROC-AUC· 2022-11-16
    72.9
    best: 96.4 (DumplingGNN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononBBBP
    ROC-AUC· 2022-11-16
    72.9
    best: 96.4 (DumplingGNN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononHIV dataset
    AUC· 2022-11-16
    0.808
    best: 0.81 (DVMP)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononTox21
    ROC-AUC· 2022-11-16
    79.6
    best: 92.4 (Deep-CBN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononTox21
    ROC-AUC· 2022-11-16
    79.6
    best: 92.4 (Deep-CBN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Molecular Property PredictiononFreeSolv
    RMSE
    1.62
    best: 1.09 (SMA)
  • Molecular Property Predictiononclintox
    Molecules (M)
    19
    best: 77 (ChemBERTa-2 (MTR-77M))
  • Molecular Property Predictiononclintox
    ROC-AUC
    91.9
    best: 99.2 (Deep-CBN)
  • Molecular Property PredictiononPCBA
    ROC-AUC
    88.5
    best: 88.87 (DumplingGNN)
  • Molecular Property PredictiononToxCast
    ROC-AUC
    69.6
    best: 78.2 (DumplingGNN)
  • Molecular Property PredictiononLipophilicity
    RMSE· uses extra data
    0.603
  • Molecular Property PredictiononHIV
    ROC-AUC
    80.8
    best: 97.3 (Deep-CBN)
  • Molecular Property PredictiononQM7
    MAE
    41.8
  • Molecular Property PredictiononQM9
    MAE· uses extra data
    0.00467
  • Molecular Property PredictiononMUV
    ROC-AUC
    82.1
    best: 99.8 (Deep-CBN)
  • Molecular Property PredictiononQM8
    MAE
    0.0156
  • Molecular Property PredictiononSIDER
    ROC-AUC
    65.9
    best: 91.11 (BioAct-Het)
  • Molecular Property PredictiononBACE
    ROC-AUC
    85.7
    best: 88.4 (MolXPT)
  • Molecular Property PredictiononESOL
    RMSE· uses extra data
    0.788
    best: 0.58 (MPNN)

Medical20 results

  • Atomistic DescriptiononMoleculeNet
    AUC· 2022-11-16
    0.77
    SOTA
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononBBBP
    ROC-AUC· 2022-11-16
    72.9
    best: 96.4 (DumplingGNN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononBBBP
    ROC-AUC· 2022-11-16
    72.9
    best: 96.4 (DumplingGNN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononHIV dataset
    AUC· 2022-11-16
    0.808
    best: 0.81 (DVMP)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononTox21
    ROC-AUC· 2022-11-16
    79.6
    best: 92.4 (Deep-CBN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononTox21
    ROC-AUC· 2022-11-16
    79.6
    best: 92.4 (Deep-CBN)
    Galactica: A Large Language Model for SciencearXiv:2211.09085
  • Atomistic DescriptiononFreeSolv
    RMSE
    1.62
    best: 1.09 (SMA)
  • Atomistic Descriptiononclintox
    Molecules (M)
    19
    best: 77 (ChemBERTa-2 (MTR-77M))
  • Atomistic Descriptiononclintox
    ROC-AUC
    91.9
    best: 99.2 (Deep-CBN)
  • Atomistic DescriptiononPCBA
    ROC-AUC
    88.5
    best: 88.87 (DumplingGNN)
  • Atomistic DescriptiononToxCast
    ROC-AUC
    69.6
    best: 78.2 (DumplingGNN)
  • Atomistic DescriptiononLipophilicity
    RMSE· uses extra data
    0.603
  • Atomistic DescriptiononHIV
    ROC-AUC
    80.8
    best: 97.3 (Deep-CBN)
  • Atomistic DescriptiononQM7
    MAE
    41.8
  • Atomistic DescriptiononQM9
    MAE· uses extra data
    0.00467
  • Atomistic DescriptiononMUV
    ROC-AUC
    82.1
    best: 99.8 (Deep-CBN)
  • Atomistic DescriptiononQM8
    MAE
    0.0156
  • Atomistic DescriptiononSIDER
    ROC-AUC
    65.9
    best: 91.11 (BioAct-Het)
  • Atomistic DescriptiononBACE
    ROC-AUC
    85.7
    best: 88.4 (MolXPT)
  • Atomistic DescriptiononESOL
    RMSE· uses extra data
    0.788
    best: 0.58 (MPNN)