├── LICENSE ├── README.md ├── assets ├── neurips_ubc.png └── ubckg_example.jpg ├── benchmarks ├── __init__.py └── dti │ ├── __init__.py │ ├── model.py │ ├── train.py │ └── train_ensemble_model.py ├── data_utils ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-310.pyc │ └── dataset.cpython-310.pyc └── dataset.py ├── embeddings ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-310.pyc │ ├── esm.cpython-310.pyc │ └── morgan_fingerprint.cpython-310.pyc ├── esm.py └── morgan_fingerprint.py ├── gnn ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-310.pyc │ ├── classifier_head.cpython-310.pyc │ ├── distmult.cpython-310.pyc │ ├── gnn.cpython-310.pyc │ ├── node.cpython-310.pyc │ ├── transe.cpython-310.pyc │ └── utils.cpython-310.pyc ├── classifier_head.py ├── distmult.py ├── gnn.py ├── node.py ├── transe.py └── utils.py ├── inference.py ├── models └── load_from_hub.py ├── requirements.txt └── schemas └── ubc_morgan_non_overlapping.json /LICENSE: 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