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TorchDrug 0.2.1 documentation
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  • Installation
  • Quick Start
  • Benchmark
    • Molecule Property Prediction
    • Pretrained Molecular Representations
    • Molecule Generation
    • Retrosynthesis
    • Knowledge Graph Reasoning
  • Tutorials
    • Property Prediction
    • Pretrained Molecular Representations
    • Molecule Generation
    • Retrosynthesis
    • Knowledge Graph Reasoning
  • Notes
    • Graph Data Structures
    • Batch Irregular Structures
    • Graph Neural Network Layers
    • Customize Models & Tasks
    • Deal with References
  • Papers Implemented

Package Reference

  • Documentation
    • torchdrug.core
    • torchdrug.data
    • torchdrug.datasets
    • torchdrug.transforms
    • torchdrug.metrics
    • torchdrug.layers
    • torchdrug.models
    • torchdrug.tasks
    • torchdrug.utils
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Benchmark#

  • Molecule Property Prediction
    • Random Split
    • Scaffold Split
  • Pretrained Molecular Representations
  • Molecule Generation
  • Retrosynthesis
    • Given Reaction Class
    • Unknown Reaction Class
  • Knowledge Graph Reasoning
    • FB15k
    • FB15k-237
    • WN18
    • WN18RR
    • Hetionet
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Molecule Property Prediction
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