├── .gitignore ├── .gitmodules ├── Dockerfile ├── LICENSE ├── README.md ├── equivariant-basis-approximation ├── data.py ├── entry.py ├── generate_process_data │ ├── __init__.py │ ├── collator.py │ ├── gen_random.py │ └── wrapper.py ├── lr.py ├── models │ ├── __init__.py │ ├── label_structure.py │ ├── transformer │ │ ├── __init__.py │ │ ├── attn.py │ │ ├── batch_modules.py │ │ ├── batch_struct │ │ │ ├── __init__.py │ │ │ └── sparse.py │ │ └── encoder.py │ └── utils │ │ ├── __init__.py │ │ ├── laplacian.py │ │ ├── learnable_pos_emb.py │ │ ├── orthogonality.py │ │ └── set.py ├── scripts │ ├── dense-lap-none-test.sh │ ├── dense-lap-none.sh │ ├── dense-lap-type-test.sh │ ├── dense-lap-type.sh │ ├── dense-none-none-test.sh │ ├── dense-none-none.sh │ ├── dense-none-type-test.sh │ ├── dense-none-type.sh │ ├── dense-orf-none-test.sh │ ├── dense-orf-none.sh │ ├── dense-orf-type-test.sh │ ├── dense-orf-type.sh │ ├── dense-orf_order1-type-test.sh │ ├── dense-orf_order1-type.sh │ ├── dense-rand-none-test.sh │ ├── dense-rand-none.sh │ ├── dense-rand-type-test.sh │ ├── dense-rand-type.sh │ ├── dense-rand_order1-type-test.sh │ ├── dense-rand_order1-type.sh │ ├── sparse-lap-none-test.sh │ ├── sparse-lap-none.sh │ ├── sparse-lap-type-test.sh │ ├── sparse-lap-type.sh │ ├── sparse-none-none-test.sh │ ├── sparse-none-none.sh │ ├── sparse-none-type-test.sh │ ├── sparse-none-type.sh │ ├── sparse-orf-none-test.sh │ ├── sparse-orf-none.sh │ ├── sparse-orf-type-test.sh │ ├── sparse-orf-type.sh │ ├── sparse-orf_order1-type-test.sh │ ├── sparse-orf_order1-type.sh │ ├── sparse-rand-none-test.sh │ ├── sparse-rand-none.sh │ ├── sparse-rand-type-test.sh │ ├── sparse-rand-type.sh │ ├── sparse-rand_order1-type-test.sh │ └── sparse-rand_order1-type.sh ├── train.py └── viz_multi.ipynb ├── install.sh ├── large-scale-regression ├── scripts │ ├── pcqv2-ablated.sh │ ├── pcqv2-lap-performer-finetune.sh │ ├── pcqv2-lap.sh │ ├── pcqv2-orf.sh │ ├── visualize-pcqv2-lap.sh │ └── visualize-pcqv2-orf.sh ├── tokengt │ ├── __init__.py │ ├── criterions │ │ ├── __init__.py │ │ └── l1_loss.py │ ├── data │ │ ├── __init__.py │ │ ├── algos.py │ │ ├── algos_spd.pyx │ │ ├── collator.py │ │ ├── dataset.py │ │ ├── ogb_datasets │ │ │ ├── __init__.py │ │ │ ├── ogb_dataset_lookup_table.py │ │ │ └── pcqm4mv2_pyg.py │ │ ├── pyg_datasets │ │ │ ├── __init__.py │ │ │ └── pyg_dataset.py │ │ └── wrapper.py │ ├── evaluate │ │ ├── __init__.py │ │ └── evaluate.py │ ├── models │ │ ├── __init__.py │ │ └── tokengt.py │ ├── modules │ │ ├── __init__.py │ │ ├── droppath.py │ │ ├── feedforward.py │ │ ├── multihead_attention.py │ │ ├── multihead_performer_attention.py │ │ ├── orf.py │ │ ├── performer_pytorch.py │ │ ├── tokengt_graph_encoder.py │ │ ├── tokengt_graph_encoder_layer.py │ │ └── tokenizer.py │ ├── pretrain │ │ └── __init__.py │ ├── tasks │ │ ├── __init__.py │ │ └── graph_prediction.py │ └── utils │ │ └── __init__.py └── visualize │ ├── algos │ ├── __init__.py │ └── algos_spd.pyx │ 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