DeepChem: Molecular Solubility

Stacey Svetlichnaya

In biochemical research and drug discovery, we may want to know how much of, or to what extent, a molecule will dissolve in a particular solution.

Given the chemical structure of a molecule, can we train a machine learning model to predict how soluble that molecule is in aqueous solution?

Here I explore the task of molecular solubility, following an excellent tutorial from the DeepChem project, which aims to open-source deep learning for science. Below are the names and chemical structures of a few compounds from the training data.

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