├── .gitignore ├── README.md ├── assets └── k2_tree_4.png ├── data ├── all_grids.pt ├── data_utils.py ├── dataset.py ├── load_data.py ├── mol_utils.py ├── orderings.py └── tokens.py ├── draw_samples.py ├── eval_vun.py ├── evaluation ├── ablation.py ├── evaluation.py ├── evaluation_spectre.py ├── orca │ ├── orca │ ├── orca.cpp │ └── orca.h └── orcamodule.cpp ├── generate_string.py ├── model └── trans_generator.py ├── plot.py ├── requirements.txt ├── script └── trans │ ├── com_small.sh │ ├── enz.sh │ ├── grid.sh │ ├── planar.sh │ ├── qm9.sh │ └── zinc.sh ├── test.py └── trainer ├── train_generator.py └── train_trans_generator.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/yunhuijang/HGGT/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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