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README.md

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`torch-molecule` is a package under active development that facilitates molecular discovery through deep learning, featuring a user-friendly, `sklearn`-style interface. It includes model checkpoints for efficient deployment and benchmarking across a range of molecular tasks. Currently, the package focuses on three main components:
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1. **Predictive Models**: Done: GREA, SGIR, IRM, GIN/GCN w/ virtual, DIR. SMILES-based LSTM/Transformers. TODO more
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2. **Generative Models**: Done: Graph DiT, GraphGA, DiGress, GDS, MolGPT TODO: more
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3. **Representation Models**: Done: MoAMa, AttrMasking, ContextPred, EdgePred. Many pretrained models from HF. TODO: checkpoints, more
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see the [List of Supported Models](#list-of-supported-models) section.
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`torch-molecule` is a package under active development that facilitates molecular discovery through deep learning, featuring a user-friendly, `sklearn`-style interface. It includes model checkpoints for efficient deployment and benchmarking across a range of molecular tasks. Currently, the package focuses on three main components: **Predictive Models**, **Generative Models**, and **Representation Models**. See the [List of Supported Models](#list-of-supported-models) section for all available models.
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> **Note**: This project is in active development, and features may change.
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See the structure of `torch_molecule` with the command `tree -L 2 torch_molecule -I '__pycache__|*.pyc|*.pyo|.git|old*'`
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## Plan
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1. **Predictive Models**: Done: GREA, SGIR, IRM, GIN/GCN w/ virtual, DIR. SMILES-based LSTM/Transformers. TODO more
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2. **Generative Models**: Done: Graph DiT, GraphGA, DiGress, GDS, MolGPT TODO: more
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3. **Representation Models**: Done: MoAMa, AttrMasking, ContextPred, EdgePred. Many pretrained models from HF. TODO: checkpoints, more
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## Acknowledgements
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This project is under active development, and some features may change over time.

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