A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems

A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems

Understanding the interactions between solutes and solvents is vital in many areas of the chemical sciences. Solvation free energy (SFE) is an important thermodynamic property in characterising molecular solvation and so accurate prediction of this property is sought after. The One-Dimensional Refer...

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Bibliographic Details
Main Authors: Jonathan G. M. Conn, Abdullah Ahmad, David S. Palmer
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Liquids
Subjects:
solvation free energy
RISM
machine learning
solvent systems
convolutional neural network
Online Access:https://www.mdpi.com/2673-8015/4/4/40
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