Learned Reference-based Diffusion Sampling for multi-modal distributions

Over the past few years, several approaches utilizing score-based diffusion have been proposed to sample from probability distributions, that is without having access to exact samples and relying solely on evaluations of unnormalized densities. In practice, the performance of these methods heavily depends on key hyperparameters that require ground truth samples to be accurately tuned. Our work aims to highlight and address this fundamental issue, focusing in particular on multimodal distributions, which pose significant challenges for existing sampling methods. Building on existing approaches, we introduce Learned Reference-based Diffusion Sampler (LRDS), a methodology specifically designed to leverage prior knowledge on the location of the target modes in order to bypass the obstacle of hyperparameter tuning. LRDS proceeds in two steps by (i) learning a reference diffusion model on samples located in high-density space regions and tailored for multimodality, and (ii) using this reference model to foster the training of a diffusion-based sampler. We experimentally demonstrate that LRDS best exploits prior knowledge on the target distribution compared to competing algorithms on a variety of challenging distributions. We consider the problem of sampling from a probability density known up to a normalizing constant. In particular, we are interested in sampling from multimodal distributions, i.e., distributions whose density admits multiple local maxima, called modes. Finding the modes of such distributions is a notoriously hard problem, yet, maybe surprisingly, even if the location of the modes is known, sampling π remains a very challenging problem (Noé et al., 2019; Pompe et al., 2020; Grenioux et al., 2023). In this work, we aim to address this specific issue and will assume that we have access to the location of the modes as prior information on π. However, we do not assume to have access a priori to ground truth samples from π. Annealed MCMC. Markov Chain Monte Carlo (MCMC) samplers are among the most popular approaches for sampling. In particular, gradient-based methods based on discretizations of Langevin or Hamiltonian dynamics (Roberts & Tweedie, 1996; Neal, 2012; Hoffman & Gelman, 2014) are guaranteed to be efficient for high-dimensional target distributions that are log-concave or satisfy or functional inequalities (Dalalyan, 2017; Durmus & Moulines, 2017).