相关论文: Efficient and Unbiased Sampling of Boltzmann Distr…

Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…

Score-based diffusion models (SBDMs) are powerful amortized samplers for Boltzmann distributions; however, imperfect score estimates bias downstream Monte Carlo estimates. Classical importance sampling (IS) can correct this bias, but…

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated…

Sampling from unnormalized target distributions, e.g.\ Boltzmann distributions $\mu_{\text{target}}(x) \propto \exp(-E(x)/T)$, is fundamental to many scientific applications yet computationally challenging due to complex, high-dimensional…

The past few years have witnessed the great success of Diffusion models~(DMs) in generating high-fidelity samples in generative modeling tasks. A major limitation of the DM is its notoriously slow sampling procedure which normally requires…

Developing an efficient sampler capable of generating independent and identically distributed (IID) samples from a Boltzmann distribution is a crucial challenge in scientific research, e.g. molecular dynamics. In this work, we intend to…

Diffusion models have emerged as powerful generative priors for solving inverse imaging problems. However, their practical deployment is hindered by the substantial computational cost of slow, multi-step sampling. Although Consistency…

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular…

The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…

Diffusion models generate samples by iteratively denoising a Gaussian prior, traversing a sequence of noise levels that, in every published sampler, decreases monotonically. Six years of intensive work has refined nearly every aspect of…

Boltzmann sampling is commonly used to uniformly sample objects of a particular size from large combinatorial sets. For this technique to be effective, one needs to prove that (1) the sampling procedure is efficient and (2) objects of the…

Sampling from unnormalized densities using diffusion models has emerged as a powerful paradigm. However, while recent approaches that use least-squares `matching' objectives have improved scalability, they often necessitate significant…

Although diffusion models can generate remarkably high-quality samples, they are intrinsically bottlenecked by their expensive iterative sampling procedure. Consistency models (CMs) have recently emerged as a promising diffusion model…

Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples in "one shot", vast computational…

Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with…

The slow iterative sampling nature remains a major bottleneck for the practical deployment of diffusion and flow-based generative models. While consistency models (CMs) represent a state-of-the-art distillation-based approach for efficient…

Diffusion models (DMs) have become the dominant paradigm of generative modeling in a variety of domains by learning stochastic processes from noise to data. Recently, diffusion denoising bridge models (DDBMs), a new formulation of…

Sampling from unnormalized target distributions is a fundamental yet challenging task in machine learning and statistics. Existing sampling algorithms typically require many iterative steps to produce high-quality samples, leading to high…

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising…