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mofdscribe 0.0.9-dev documentation
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mofdscribe 0.0.9-dev documentation

Table of Contents

  • Installation
  • Getting started
  • Addressing data leakage in digital reticular chemistry
  • Data splitters
  • Datasets in mofdscribe
  • Featurizers
    • Average minimum distance
    • Atom-centered Persistent Homology
    • Revised autocorrelation functions (RACs)
    • Atomic-property labeled radial distribution function (APRDF)
    • Partial charge statistics and histogram
    • Topological descriptors
    • Pore descriptors
    • Price descriptors
    • Based on elemental prices
    • Molecular simulation derived/inspired
    • Text-based
    • Voxelization
    • Distance-based description of BU shape
    • Flexibility of BUs
    • Local structure order parameters
    • RDKit-derived features
    • BU Match
    • Guest-centered atomic-property labeled radial distribution function (APRDF)
  • Leaderboards
    • Prediction of logarithmic Henry coefficient for carbon dioxide (in-dataset)
      • Default XGBoost with default features
      • Dummy mean model
      • Dummy median model
    • Prediction of logarithmic Henry coefficient for carbon dioxide (out-of-distribution)
      • Default XGBoost with default features
      • Dummy median model
      • Dummy mean model
      • dummy-mean-model
    • Prediction of the PBE bangap (in-dataset)
      • Default XGBoost with default features
      • Deepchem CGCNN
      • Dummy median model
      • Dummy mean model
    • Prediction of the methane deliverable capacity (in-dataset)
  • Extending and contributing to mofdscribe
  • API documentation
    • Featurizers
    • Datasets
    • Splitters
    • Metrics
    • MOFBench
    • Helpers
  • Maintaining mofdscribe
  • References
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