These are Python scripts for a GNN (Graph Neural Network) model.
In this competition, you will develop machine learning (ML) models to predict the binding affinity of small molecules to specific protein targets—a critical step in drug development for the pharmaceutical industry. This work will pave the way for more accurate drug discovery by predicting which drug-like small molecules (chemicals) will bind to three potential protein targets.
Datasetup_train: Transforms the TrainSet SMILES into graphs and trains the GNN model.
datetest_setup_predict: Transforms the TestSet SMILES into graphs and performs predictions.
engine: Contains functions to train, test, and evaluate the model.
model_builder: Contains the GNN model.