This project provides an integrated MLflow and Nextflow framework for managing cheminformatics ML workflows. It demonstrates how to track experiments, log parameters/metrics, and register models while ...
This project contains a feature selection method by genetic algorithm for cheminformatics applications (also applicable to other datasets). The method only needs SMILES for cheminformatics ...
In this article, using logS (aqueous solubility) data as a subject, we will organize the following content with code examples. How to apply general machine learning workflows to cheminformatics ...
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