A bubble method computes solvation free energies of molecules and ions via first-principles and ML molecular dynamics without experimental inputs or end-point singularities.
We used a logistic sigmoid (or hyperbolic tangent) function, as employed by Kathmann [35], to perform the fitting
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Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
A bubble method computes solvation free energies of molecules and ions via first-principles and ML molecular dynamics without experimental inputs or end-point singularities.