Designing losses for data-free training of normalizing flows on Boltzmann distributions

no code implementations • 13 Jan 2023 • Loris Felardos, Jérôme Hénin, Guillaume Charpiat

Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus unbiased estimation of expectations.

Building intuition for binding free energy calculations: bound state definition, restraints, and symmetry

no code implementations • 11 Feb 2021 • Elise Duboué-Dijon, Jérôme Hénin

The theory behind computation of absolute binding free energies using explicit-solvent molecular simulations is well-established, yet somewhat complex, with counter-intuitive aspects.

Chemical Physics