Run local model hyperparameter sweep
python main.py local_hyperopt
Run global model hyperparameter sweep
python main.py global_hyperopt
Train and save a global model
python main.py train_global_model
Run global model 5-fold cross validation
python main.py global_cv
Test local model configuration
python main.py local_test
Make a prediction from the global model
python main.py global_predict <smiles>
Make a prediction from the local model
python main.py global_predict <smiles>