├── .gitignore ├── KDD22 ├── fdsa_poster.pdf └── fdsa_presentation.pdf ├── LICENSE ├── README.md ├── conda.yml ├── examples ├── README.md ├── molecule_generation │ ├── conda.yml │ ├── encoder_train_params.json │ ├── model_params.json │ └── mol_gen.py ├── set_autoencoder │ ├── conda.yml │ ├── reconstruct_128D_cancer_data │ │ ├── matching_params.json │ │ ├── setsae_setm_train.py │ │ └── train_params.json │ └── shapes │ │ ├── shapes_train.json │ │ └── shapes_train.py └── set_matching │ ├── conda.yml │ ├── rnn │ ├── birnn_params.json │ ├── rnn_params.json │ └── rnn_setmatching.py │ └── seq2seq │ ├── seq2seq_params.json │ └── seq2seq_setmatching.py ├── fdsa ├── __init__.py ├── datasets │ ├── __init__.py │ ├── galaxy_data.py │ ├── shapes_data.py │ ├── tests │ │ ├── test_galaxy_data.py │ │ └── test_shapes_data.py │ └── torch_dataset.py ├── models │ ├── __init__.py │ ├── decoders │ │ ├── __init__.py │ │ ├── decoder_sets_ae.py │ │ └── tests │ │ │ └── __init__.py │ ├── encoders │ │ ├── __init__.py │ │ ├── deepsets.py │ │ ├── encoder_sets_ae.py │ │ └── tests │ │ │ └── test_set_ae.py │ ├── set_matching │ │ ├── __init__.py │ │ ├── cnn.py │ │ ├── dnn.py │ │ ├── rnn.py │ │ ├── selectrnn.py │ │ ├── seq2seq.py │ │ ├── seq2seq_decoder.py │ │ └── seq2seq_encoder.py │ └── sets_autoencoder.py └── utils │ ├── __init__.py │ ├── gale_shapley.py │ ├── helper.py │ ├── hyperparameters.py │ ├── layers │ ├── __init__.py │ ├── peephole_lstm.py │ ├── select_item.py │ └── tests │ │ └── test_peephole_lstm.py │ ├── loss_setae.py │ ├── loss_setmatching.py │ ├── mapper.py │ └── setsae_setm.py ├── requirements.txt └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PaccMann/fdsa/HEAD/.gitignore -------------------------------------------------------------------------------- /KDD22/fdsa_poster.pdf: -------------------------------------------------------------------------------- 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