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Gang Liu
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add grin and bfgnn with docs
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README.md

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@@ -157,6 +157,8 @@ predictions = model.predict(smiles_list)
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| Model | Reference |
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|----------------------|---------------------|
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| GRIN | [Learning Repetition-Invariant Representations for Polymer Informatics. May 2025](https://arxiv.org/abs/2505.10726) |
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| BFGNN | [Graph neural networks extrapolate out-of-distribution for shortest paths. March 2025](https://arxiv.org/abs/2503.19173) |
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| SGIR | [Semi-Supervised Graph Imbalanced Regression. KDD 2023](https://dl.acm.org/doi/10.1145/3580305.3599497) |
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| GREA | [Graph Rationalization with Environment-based Augmentations. KDD 2022](https://dl.acm.org/doi/abs/10.1145/3534678.3539347) |
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| DIR | [Discovering Invariant Rationales for Graph Neural Networks. ICLR 2022](https://arxiv.org/abs/2201.12872) |

docs/source/api/predictor.rst

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:undoc-members:
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.. rubric:: Discovering Invariant Rationales
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.. rubric:: Learning Repetition-Invariant Representations for Polymer Informatics
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.. autoclass:: torch_molecule.predictor.grin.modeling_grin.GRINMolecularPredictor
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:exclude-members: fitting_epoch, fitting_loss, model_name, model_class
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:members: fit, autofit, predict
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:undoc-members:
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:show-inheritance:
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.. rubric:: Graph neural networks extrapolate out-of-distribution for shortest paths
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.. autoclass:: torch_molecule.predictor.bfgnn.modeling_bfgnn.BFGNNMolecularPredictor
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:exclude-members: fitting_epoch, fitting_loss, model_name, model_class
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:members: fit, autofit, predict
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:undoc-members:
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.. rubric:: Discovering Invariant Rationales for Graph Neural Networks
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.. autoclass:: torch_molecule.predictor.dir.modeling_dir.DIRMolecularPredictor
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:exclude-members: fitting_epoch, fitting_loss, model_name, model_class
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:members: fit, autofit, predict

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