├── .gitignore ├── README.md ├── config ├── community_small.yaml ├── enzymes.yaml └── grid.yaml ├── data ├── ENZYMES.pkl ├── ENZYMES.txt ├── community_small.pkl ├── community_small.txt ├── data_generators.py ├── grid.pkl ├── grid.txt └── preprocess.py ├── evaluation ├── MANIFEST.in ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-38.pyc │ └── mmd.cpython-38.pyc ├── mmd.py ├── orca │ ├── orca.cpp │ └── orca.h ├── orcamodule.cpp ├── setup.py └── stats.py ├── losses.py ├── main.py ├── models ├── ScoreNetwork_A_eigen.py ├── ScoreNetwork_X.py ├── __pycache__ │ ├── ScoreNetwork_A_eigen.cpython-38.pyc │ ├── ScoreNetwork_X.cpython-38.pyc │ ├── attention.cpython-38.pyc │ └── layers.cpython-38.pyc ├── attention.py └── layers.py ├── parsers ├── __pycache__ │ └── config.cpython-38.pyc ├── config.py └── parser.py ├── requirements.txt ├── sampler.py ├── sde.py ├── solver.py ├── trainer.py └── utils ├── __pycache__ ├── data_loader.cpython-38.pyc ├── graph_utils.cpython-38.pyc ├── loader.cpython-38.pyc ├── logger.cpython-38.pyc └── mol_utils.cpython-38.pyc ├── data_frame_parser.py ├── data_loader.py ├── ema.py ├── graph_utils.py ├── loader.py ├── logger.py ├── mol_utils.py ├── numpytupledataset.py └── plot.py /.gitignore: -------------------------------------------------------------------------------- 1 | .idea/ -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ltz0120/Fast_Graph_Generation_via_Spectral_Diffusion/HEAD/README.md -------------------------------------------------------------------------------- /config/community_small.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ltz0120/Fast_Graph_Generation_via_Spectral_Diffusion/HEAD/config/community_small.yaml 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