git clone https://github.com/MoleX2024/MoleX
cd MoleX
pip install .
Example usage
from molex import MoleX, calculate_accuracy, calculate_roc, compute_frag_weights
def main():
molex_model = MoleX(
embedding_model_name='moleX-berta',
group_selfies_row='group_selfies',
label_row='p_np',
dataset_name='mutag_group_selfies',
)
molex_model.load_data()
molex_model.fit()
pred, proba = molex_model.predict()
contribution_scores = molex_model.get_contribution_score()
print(f"Accuracy: {calculate_accuracy(molex_model.test_labels, pred):.4f}")
print(f"ROC AUC: {calculate_roc(molex_model.test_labels, proba):.4f}")
print("NG contribution_scores:", compute_frag_weights(contribution_scores))
if __name__ == "__main__":
main()