Finally, we also look at what happens if we predict the hydration free energy of methane using the potential that was trained on water (and vice versa). (10/10)

The approach is tested on the estimation of hydration free energies of rigid water and methane (LJ + Coulomb interactions). We find good agreement with experimental reference values. (9/n)

In this work, we go the other way around, and define the interpolation by the sampling process of the intermediate densities. (6/n)

Thermodynamic Integration (TI) computes the free energy difference between two potentials as an integral over a coupling variable parametrising an interpolation between the two potentials. (2/n)

hello bluesky! we have a new preprint on solvation free energies:

tl;dr: We define an interpolating density by its sampling process, and learn the corresponding equilibrium potential with score matching. arxiv.org/abs/2410.15815

with @francois.fleuret.org and @tbereau.bsky.social
(1/n)