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A Practical Diffusion Path for Sampling

Omar Chehab, Anna Korba

TL;DR

This work tackles the challenge of sampling from target distributions known only up to a normalization constant, where score estimation is difficult for multimodal targets. It introduces the dilation path, a Dirac-proposal limit of the convolutional path, which yields closed-form score vectors and enables a simple adaptive Langevin sampler without Monte Carlo score estimation. The authors demonstrate the method's effectiveness on Gaussian mixtures and MNIST, showing improved mode coverage and practical sampling efficiency compared to traditional approaches. The dilation path thus provides a principled, computationally attractive route for diffusion-based sampling in unnormalized-density settings with multimodality, with potential for broad applicability in Bayesian inference and energy-based models.

Abstract

Diffusion models are state-of-the-art methods in generative modeling when samples from a target probability distribution are available, and can be efficiently sampled, using score matching to estimate score vectors guiding a Langevin process. However, in the setting where samples from the target are not available, e.g. when this target's density is known up to a normalization constant, the score estimation task is challenging. Previous approaches rely on Monte Carlo estimators that are either computationally heavy to implement or sample-inefficient. In this work, we propose a computationally attractive alternative, relying on the so-called dilation path, that yields score vectors that are available in closed-form. This path interpolates between a Dirac and the target distribution using a convolution. We propose a simple implementation of Langevin dynamics guided by the dilation path, using adaptive step-sizes. We illustrate the results of our sampling method on a range of tasks, and shows it performs better than classical alternatives.

A Practical Diffusion Path for Sampling

TL;DR

This work tackles the challenge of sampling from target distributions known only up to a normalization constant, where score estimation is difficult for multimodal targets. It introduces the dilation path, a Dirac-proposal limit of the convolutional path, which yields closed-form score vectors and enables a simple adaptive Langevin sampler without Monte Carlo score estimation. The authors demonstrate the method's effectiveness on Gaussian mixtures and MNIST, showing improved mode coverage and practical sampling efficiency compared to traditional approaches. The dilation path thus provides a principled, computationally attractive route for diffusion-based sampling in unnormalized-density settings with multimodality, with potential for broad applicability in Bayesian inference and energy-based models.

Abstract

Diffusion models are state-of-the-art methods in generative modeling when samples from a target probability distribution are available, and can be efficiently sampled, using score matching to estimate score vectors guiding a Langevin process. However, in the setting where samples from the target are not available, e.g. when this target's density is known up to a normalization constant, the score estimation task is challenging. Previous approaches rely on Monte Carlo estimators that are either computationally heavy to implement or sample-inefficient. In this work, we propose a computationally attractive alternative, relying on the so-called dilation path, that yields score vectors that are available in closed-form. This path interpolates between a Dirac and the target distribution using a convolution. We propose a simple implementation of Langevin dynamics guided by the dilation path, using adaptive step-sizes. We illustrate the results of our sampling method on a range of tasks, and shows it performs better than classical alternatives.
Paper Structure (20 sections, 3 theorems, 11 equations, 5 figures)

This paper contains 20 sections, 3 theorems, 11 equations, 5 figures.

Key Result

Proposition 1

Suppose the proposal is a Gaussian $\nu := \mathcal{N}(\cdot, {\bm{0}}, {\bm{\Sigma}}_0)$ and the target is a mixture of $M$ Gaussians with means $({\bm{\mu}}_m)_{m \in \llbracket 1, M \rrbracket}$, covariances $({\bm{\Sigma}}_m)_{m \in \llbracket 1, M \rrbracket}$, and positive weights $(w_m)_{m \i

Figures (5)

  • Figure 1: Top. 16-mode Gaussian mixture target and standard Gaussian proposal. Bottom. 40-mode Gaussian mixture target. The proposal is a standard Gaussian for ULA with/out the geometric path, and is a Dirac for ULA with the dilation path. The kernel density estimate of the target distribution is in blue; particles generated by the sampling process are in red. Simulations involved $1000$ particles, $10 000$ iterations, a step size of $0.001$, and a linear schedule.
  • Figure 2: Convergence diagnostics for sampling the 40-mode Gaussian mixture target.
  • Figure 3: Top. The proposal is a standard Gaussian. Bottom. The proposal is a uniform distribution over the pixel domain. In both cases, the target distribution over images is estimated from the MNIST dataset using a score-based diffusion model following song2019scorebasedmodel. Simulations involved $100$ particles, $500$ iterations, a step size of $0.001$, and a linear schedule.
  • Figure 4: Distribution of the Euclidean distances of image vectors to the origin for the MNIST train dataset. We use the default kernel density estimate from the Seaborn python library seaborn.
  • Figure 5: Left. Convergence diagnostics of the sixteen modes experiment. These divergences seem to be more sensitive to mode "fidelity" than mode "coverage", given that ULA seems to do better than ULA dilation. Right. Convergence diagnostics of the fourty modes experiment. The MMD and KL divergences seem to be sensitive to mode "coverage" where ULA dilation does best visually.

Theorems & Definitions (4)

  • Proposition 1: Gaussian mixture parametric family
  • Lemma 1: Useful identities for a Gaussian density
  • Proposition : Gaussian mixture parametric family
  • proof