Related Experiment Video
Updated: May 12, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Learning mappings between equilibrium states of liquid systems using normalizing flows
Alessandro Coretti1, Sebastian Falkner1,2, Phillip L Geissler3
1Faculty of Physics, University of Vienna, 1090 Vienna, Austria.
Abstract:
Generative models and, in particular, normalizing flows are a promising tool in statistical mechanics to address the sampling problem in condensed-matter systems. In this work, we investigate the potential of normalizing flows to learn a transformation to map different liquid systems into each other while allowing at the same time to obtain an unbiased equilibrium distribution. We apply this methodology to the mapping of a small system of fully repulsive disks modeled via the Weeks-Chandler-Andersen potential into a Lennard-Jones system in the liquid phase at different coordinates in the phase diagram. We obtain an improvement in the relative effective sample size of the generated distribution up to a factor of six compared to direct reweighting. We show that this factor can have a strong dependency on the thermodynamic parameters of the source and target system.
Related Concept Videos
Distillation: Vapor–Liquid Equilibria
Path Between Thermodynamics States
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...
Eulerian and Lagrangian Flow Descriptions
The Eulerian method focuses on fixed points in space where fluid properties, such as velocity, pressure, and temperature, are observed as the fluid moves between these...
Laminar Flow
Navier–Stokes Equations

