AI RESEARCH
Estimating Solvation Free Energies with Boltzmann Generators
arXiv CS.LG
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ArXi:2512.18147v2 Announce Type: replace-cross Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of a solute in the gas phase and in solution. Here, we