torch-molecule
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torch-molecule
Documentation
v0.2.0 · Source documentation

Get started

  • Installation
  • Choose a model
  • Quickstart

Explore

  • Model collection
  • Datasets
    • load_qm9
    • load_chembl2k
    • load_broad6k
    • load_toxcast
    • load_admet
    • load_gasperm
    • load_zinc250k

API reference

  • Predictor API
    • GNN
    • GREA
    • SGIR
    • GRIN
    • BFGNN
    • DIR
    • IRM
    • RPGNN
    • SSR
    • LSTM
    • SMILES Transformer
  • Encoder API
    • MoAmA
    • AttrMask
    • GraphMAE
    • ContextPred
    • EdgePred
    • InfoGraph
    • Supervised
    • SAND
    • Hugging Face
  • Generator API
    • DemoDiff
    • GraphDiT
    • DeFoG
    • Graph GA
    • DiGress
    • GDSS
    • JT-VAE
    • GenMol
    • MolGPT
    • LSTM
    • Hugging Face
  • Base Modules
  • Neural Network Components
  • Utility Functions

Project

  • About the project
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Copyright © 2025–2026, Gang Liu
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torch-molecule
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