Reproducibility

PyChemFlow: an automated pre-processing pipeline in Python for reproducible machine learning on chemical data
PyChemFlow is a Python library for automated, reproducible data pre-processing that leverages transformer objects built on minimal dependencies. It enables one-line execution with train-validation splits, persistent storage of transformers and metadata, and customizable data manipulation steps, making it ideal for applications requiring strict reproducibility.
Mario Lovrić, Tomislav Đuričić, Hussain Hussain, Bono Lucić, Roman Kern
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PyChemFlow: an automated pre-processing pipeline in Python for reproducible machine learning on chemical data