Comments (2)
triazine_MPN.py is meant to be run only for the triazine dataset (so the --csv flag should be left as the default of 'triazine_lib_sEH_SIRT2_QSAR.csv'); to train directed message-passing neural networks on the DD1S CAIX dataset, run hyperparameter_optimization_DD1S_CAIX_MPN.py (for reference, see the "Regression models and binary classifiers" section of the README)
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