/tools/robert
robert
jvalegre/robert
51 stars7 forksPythonAdded February 4, 2026
summary
ROBERT is an automated machine learning tool that processes CSV databases of molecular descriptors or SMILES to generate publication-quality results in chemistry. It streamlines the workflow for predicting molecular properties and enhances reproducibility in computational chemistry studies.
description
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
topics
automationcheminformaticsmachine-learningpythonreproducibilityscikit-learnworkflows
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