Skip to yearly menu bar Skip to main content

Workshop: AI for Science: Progress and Promises

Flow Annealed Importance Sampling Bootstrap

Laurence Midgley · Vincent Stimper · Gregor Simm · Bernhard Schölkopf · José Miguel Hernández-Lobato

Keywords: [ Boltzmann distribution ] [ Annealed Importance Sampling ] [ approximate inference ] [ normalizing flow ] [ Boltzmann generator ]

Abstract: Normalizing flows are tractable density models that can approximate complicated target distributions, e.g. Boltzmann distributions of physical systems. However, current methods for training flows either suffer from mode-seeking behavior, use samples from the target generated by expensive MCMC simulations, or use stochastic losses that have high variance. To avoid these problems, we augment flows with annealed importance sampling (AIS) and minimize the mass-covering $\alpha$-divergence with $\alpha=2$, which minimizes importance weight variance. Our method, Flow AIS Bootstrap (FAB), uses AIS to generate samples in regions where the flow is a poor approximation of the target, facilitating the discovery of new modes. We apply FAB to complex multimodal targets and show that we can approximate them accurately where previous methods fail. To the best of our knowledge, we are the first to learn the Boltzmann distribution of the alanine dipeptide molecule using only the unnormalized target density, without access to samples generated via Molecular Dynamics (MD) simulations: FAB produces better results than training via maximum likelihood on MD samples while using 100 times fewer target evaluations. After reweighting samples, we obtain unbiased histograms of dihedral angles that are almost identical to the ground truth.

Chat is not available.