├── .gitignore ├── .idea ├── .gitignore ├── MOF_VAE.iml ├── inspectionProfiles │ └── profiles_settings.xml ├── modules.xml └── vcs.xml ├── LICENSE ├── README.md ├── SmVAE_predict.ipynb ├── SmVAE_train.ipynb ├── data ├── MOF_gen_train.csv.gz ├── MOF_properties_train.csv └── scscore_1024uint8_model.ckpt-10654.as_numpy.json.gz ├── environment.yml ├── images ├── OptimizationDemo.png ├── RF_identification.png └── logo.png ├── results └── best │ ├── config.json │ ├── interpolation_between_MOFs.csv │ ├── log.csv │ ├── model │ ├── sampling_neighbors.csv │ ├── vocab │ ├── vocab_mof │ └── vocab_y └── vaemof ├── __init__.py ├── configs.py ├── experiments.py ├── losses.py ├── model.py ├── modules.py ├── scscore.py ├── training.py ├── utils.py └── vocabs.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zhenpengyao/Supramolecular_VAE/HEAD/.gitignore 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