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lines changed Original file line number Diff line number Diff line change @@ -157,6 +157,8 @@ predictions = model.predict(smiles_list)
157157
158158| Model | Reference |
159159| ----------------------| ---------------------|
160+ | GRIN | [ Learning Repetition-Invariant Representations for Polymer Informatics. May 2025] ( https://arxiv.org/abs/2505.10726 ) |
161+ | BFGNN | [ Graph neural networks extrapolate out-of-distribution for shortest paths. March 2025] ( https://arxiv.org/abs/2503.19173 ) |
160162| SGIR | [ Semi-Supervised Graph Imbalanced Regression. KDD 2023] ( https://dl.acm.org/doi/10.1145/3580305.3599497 ) |
161163| GREA | [ Graph Rationalization with Environment-based Augmentations. KDD 2022] ( https://dl.acm.org/doi/abs/10.1145/3534678.3539347 ) |
162164| DIR | [ Discovering Invariant Rationales for Graph Neural Networks. ICLR 2022] ( https://arxiv.org/abs/2201.12872 ) |
Original file line number Diff line number Diff line change @@ -43,7 +43,21 @@ Modeling Molecules as Graphs with Graph Neural Networks
4343 :undoc-members:
4444 :show-inheritance:
4545
46- .. rubric :: Discovering Invariant Rationales
46+ .. rubric :: Learning Repetition-Invariant Representations for Polymer Informatics
47+ .. autoclass :: torch_molecule.predictor.grin.modeling_grin.GRINMolecularPredictor
48+ :exclude-members: fitting_epoch, fitting_loss, model_name, model_class
49+ :members: fit, autofit, predict
50+ :undoc-members:
51+ :show-inheritance:
52+
53+ .. rubric :: Graph neural networks extrapolate out-of-distribution for shortest paths
54+ .. autoclass :: torch_molecule.predictor.bfgnn.modeling_bfgnn.BFGNNMolecularPredictor
55+ :exclude-members: fitting_epoch, fitting_loss, model_name, model_class
56+ :members: fit, autofit, predict
57+ :undoc-members:
58+ :show-inheritance:
59+
60+ .. rubric :: Discovering Invariant Rationales for Graph Neural Networks
4761.. autoclass :: torch_molecule.predictor.dir.modeling_dir.DIRMolecularPredictor
4862 :exclude-members: fitting_epoch, fitting_loss, model_name, model_class
4963 :members: fit, autofit, predict
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