Predicting second virial coefficients of organic and inorganic compounds using Gaussian Process Regression

We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds using Gaussian process regression. In particular, we built a low dimensional representation of features based on intrinsic molecular properties, topology and physical properties relevant for the characterization of molecule-molecule interactions. The featurization was used to predict second virial coefficients in the interpolative regime with a relative error $\lesssim 1\%$ and to extrapolate the prediction to temperatures outside of the training range for each compound in the dataset with a relative error of 2.14\%. Additionally, the model's predictive abilities were extended to organic molecules unseen in the training process, yielding a prediction with a relative error of 2.66\%. Therefore, apart from being robust, the present Gaussian process regression model is extensible to a variety of organic and inorganic compounds.

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