├── .gitignore ├── README.md ├── config.py ├── dashboard.py ├── data ├── README.md └── raw │ ├── HIV_test.csv │ ├── HIV_train.csv │ └── HIV_train_oversampled.csv ├── dataset.py ├── dataset_featurizer.py ├── model.py ├── oversample_data.py ├── predict.py ├── requirements.txt ├── train.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- 1 | logs 2 | data 3 | __pycache__ 4 | .vscode 5 | mlruns -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/README.md -------------------------------------------------------------------------------- /config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/config.py -------------------------------------------------------------------------------- /dashboard.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/dashboard.py -------------------------------------------------------------------------------- /data/README.md: -------------------------------------------------------------------------------- 1 | Dataset downloaded from: https://moleculenet.org/ 2 | -------------------------------------------------------------------------------- /data/raw/HIV_test.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/data/raw/HIV_test.csv -------------------------------------------------------------------------------- /data/raw/HIV_train.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/data/raw/HIV_train.csv -------------------------------------------------------------------------------- /data/raw/HIV_train_oversampled.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/data/raw/HIV_train_oversampled.csv -------------------------------------------------------------------------------- /dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/dataset.py -------------------------------------------------------------------------------- /dataset_featurizer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/dataset_featurizer.py -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/model.py -------------------------------------------------------------------------------- /oversample_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/oversample_data.py -------------------------------------------------------------------------------- /predict.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/requirements.txt -------------------------------------------------------------------------------- /train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/train.py -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepfindr/gnn-project/HEAD/utils.py --------------------------------------------------------------------------------