Enhanced graph-theoretic models with added features and ensembles achieve average R² of 0.79 on five molecular property datasets, matching or outperforming graph convolutional networks.
A method for the correlation of biological activity and chemical structure.Journal of the American Chemical Society, 86(8):1616–1626
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Graph-Theoretic Models for the Prediction of Molecular Measurements
Enhanced graph-theoretic models with added features and ensembles achieve average R² of 0.79 on five molecular property datasets, matching or outperforming graph convolutional networks.