Model Overview

The torch-molecule library provides a unified interface for molecular property prediction, generation and encoding. All models inherit from the torch_molecule.base.base.BaseModel class and share common methods for model training, evaluation and persistence.

Model Persistence

• load_from_local: Load a saved model from a local file

• save_to_local: Save the current model to a local file

• load_from_hf: Load a model from a Hugging Face repository

• save_to_hf: Push the current model to a Hugging Face repository

• load: Load a model from either local storage or Hugging Face

• save: Save the model to either local storage or Hugging Face

(For detailed API documentation of the base class, please refer to Base Modules.)

Molecular Predictor Models

• Molecular Property Prediction Models
  • Modeling Molecules as Graphs with Graph Neural Networks
    • GNNMolecularPredictor
    • GREAMolecularPredictor
    • SGIRMolecularPredictor
    • DIRMolecularPredictor
    • IRMMolecularPredictor
    • RPGNNMolecularPredictor
    • SSRMolecularPredictor
  • Modeling Molecules as Sequences with RNNs
    • LSTMMolecularPredictor
    • SMILESTransformerMolecularPredictor

Molecular Generator Models

• Molecular Generation Models
  • Modeling Molecules as Graphs with GNN / Transformer-based Generators
    • GraphDITMolecularGenerator
    • DigressMolecularGenerator
    • GDSSMolecularGenerator
  • Modeling Molecules as Graphs with Heuristic-based Generators
    • GraphGAMolecularGenerator
    • Oracle
  • Modeling Molecules as Sequences with Transformer-based Generators
    • MolGPTMolecularGenerator

Molecular Encoder Models

• Molecular Encoder Models
  • Self-supervised Molecular Representation Learning
    • MoamaMolecularEncoder
    • AttrMaskMolecularEncoder
    • GraphMAEMolecularEncoder
    • ContextPredMolecularEncoder
    • EdgePredMolecularEncoder
    • InfoGraphMolecularEncoder
  • Supervised Pretraining for Molecules
    • SupervisedMolecularEncoder
  • Pretrained Molecular Encoders
    • HFPretrainedMolecularEncoder