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17 | 17 |
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18 | 18 | ---
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19 | 19 |
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20 |
| -`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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| - |
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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. |
| 20 | +`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. |
27 | 21 |
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28 | 22 | > **Note**: This project is in active development, and features may change.
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29 | 23 |
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@@ -198,6 +192,12 @@ predictions = model.predict(smiles_list)
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198 | 192 |
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199 | 193 | See the structure of `torch_molecule` with the command `tree -L 2 torch_molecule -I '__pycache__|*.pyc|*.pyo|.git|old*'`
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200 | 194 |
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| 195 | +## Plan |
| 196 | + |
| 197 | +1. **Predictive Models**: Done: GREA, SGIR, IRM, GIN/GCN w/ virtual, DIR. SMILES-based LSTM/Transformers. TODO more |
| 198 | +2. **Generative Models**: Done: Graph DiT, GraphGA, DiGress, GDS, MolGPT TODO: more |
| 199 | +3. **Representation Models**: Done: MoAMa, AttrMasking, ContextPred, EdgePred. Many pretrained models from HF. TODO: checkpoints, more |
| 200 | + |
201 | 201 | ## Acknowledgements
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202 | 202 |
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203 | 203 | This project is under active development, and some features may change over time.
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