A Boltzmann generator for the isobaric-isothermal ensemble

Understand

Boltzmann generators (BGs) are now recognized as forefront generative models for sampling equilibrium states of many-body systems in the canonical ensemble, as well as for calculating the corresponding Helmholtz free energy.

• Furthermore, BGs can potentially provide a notable improvement in efficiency compared to conventional techniques such as molecular dynamics (MD) and Monte Carlo (MC) methods.
• By sampling from a clustered latent space, BGs can circumvent free-energy barriers and overcome the rare-event problem.
• However, one major limitation of BGs is their inability to sample across phase transitions between ordered phases.