The scripts in this folder are used to train and evaluate the KGNN models.
Before running the evaluation scripts, you should download the trained models from Zenodo and save them in a folder called Models/.
The scripts are organized as follows:
| File | Description |
|---|---|
| Training_KGNN_models_Pykeen.ipynb | Jupyter notebook to train the KGNN models |
| Internal_performance_evaluation_KGNNs.py | Python script to perform the internal evaluation of the trained KGNN models |
| External_performance_evaluation_KGNNs.py | Python script to perform the external evaluation of the trained KGNN models |
| EDA_DRKG_compounds_names.py | Python script to do exploratory data analysis, and obtain the IDs and datasource of the compounds in the DRKG |