├── Geom3D ├── datasets │ ├── __init__.py │ ├── dataset_3D.py │ ├── dataset_3D_Radius.py │ ├── dataset_MD17.py │ ├── dataset_MoleculeNet_2D.py │ ├── dataset_PCQM4Mv2.py │ ├── dataset_QM9.py │ └── dataset_utils.py └── models │ ├── MoleculeSDE │ ├── SDE_dense.py │ ├── SDE_model_2D_to_3D.py │ ├── SDE_model_3D_to_2D_node_adj_dense.py │ ├── SDE_sparse.py │ ├── __init__.py │ ├── equivariant_scorenetwork.py │ ├── invariant_scorenetwork_dense.py │ └── layers │ │ ├── __init__.py │ │ ├── common.py │ │ ├── edge_network_dense.py │ │ ├── edge_network_sparse.py │ │ ├── node_network_dense.py │ │ └── node_network_sparse.py │ ├── __init__.py │ ├── molecule_gnn_model.py │ ├── painn.py │ ├── painn_utils.py │ ├── schnet.py │ └── utils.py ├── LICENSE ├── README.md ├── README_checkpoints.md ├── examples ├── config.py ├── finetune_MD17.py ├── finetune_MoleculeNet.py ├── finetune_QM9.py ├── generate_PCQM4Mv2.py ├── pretrain_MoleculeSDE.py ├── pretrain_MoleculeSDE_inference_2D_to_3D_VE_VP.py ├── 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