Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks.

ABSTRACT

Solvation free energy is a fundamental property that influences various chemical and biological processes, such as reaction rates, protein folding, drug binding, and bioavailability of drugs. In this work, we present a deep learning method based on graph networks to accurately predict solvation free energies of small organic molecules. The proposed model, comprising three phases, namely, message passing, interaction, and prediction, is able to predict solvation free energies in any generic organic solvent with a mean absolute error of 0.16 kcal/mol. In terms of accuracy, the current model outperforms all of the proposed machine learning-based models so far. The atomic interactions predicted in an unsupervised manner are able to explain the trends of free energies consistent with chemical wisdom. Further, the robustness of the machine learning-based model has been tested thoroughly, and its capability to interpret the predictions has been verified with several examples.