MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions

Abstract

Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a novel ML-based solvation model, which calculates the solvation energy from pairwise atomistic interactions. The novelty of the proposed model consists of a simple architecture: two encoding functions extract atomic feature vectors from the given chemical structure, while the inner product between two atomistic features calculates their interactions. The results on 6,493 experimental measurements achieve outstanding performance and transferability for enlarging training data due to its solvent-non-specific nature. Analysis of the interaction map shows there is a great potential that our model reproduces group contributions on the solvation energy, which makes us believe that the model not only provides the predicted target property but also gives us more detailed physicochemical insights.

arXiv comment20 pages, 5 figures

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Cited by in corpus (1)

• Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions