Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up Continuous Normalizing Flows (CNFs), scale them to more complex molecular systems, and minimize the length of the flow integration trajectories. We investigate the benefits of using Path Gradients to fine-tune CNFs initially trained by Flow Matching, in a setting where the target energy is known. Our experiments show that this hybrid approach yields up to a threefold increase in sampling efficiency for molecular systems, all while using the same model, a similar computational budget and without the need for additional sampling. Furthermore, by measuring the length of the flow trajectories during fine-tuning, we show that Path Gradients largely preserve the learned structure of the flow.

Variational inference (VI) is a popular approach in Bayesian inference, that looks for the best approximation of the posterior distribution within a parametric family, minimizing a loss that is typically the (reverse) Kullback-Leibler (KL) divergence. In this paper, we focus on the following parametric family: mixtures of isotropic Gaussians (i.e., with diagonal covariance matrices proportional to the identity) and uniform weights. We develop a variational framework and provide efficient algorithms suited for this family. In contrast with mixtures of Gaussian with generic covariance matrices, this choice presents a balance between accurate approximations of multimodal Bayesian posteriors, while being memory and computationally efficient. Our algorithms implement gradient descent on the location of the mixture components (the modes of the Gaussians), and either (an entropic) Mirror or Bures descent on their variance parameters. We illustrate the performance of our algorithms on numerical experiments.

We consider random instances of non-convex perceptron problems in the highdimensional limit of a large number of examples M and weights N, with finite load α = M/N. We develop a formalism based on replica theory to predict the fundamental limits of efficiently sampling the solution space using generative diffusion algorithms, conjectured to be saturated when the score function is provided by Approximate Message Passing. For the spherical perceptron with negative margin κ, we find that the uniform distribution over solutions can be efficiently sampled in most of the Replica Symmetric region of the α-κplane. In contrast, for binary weights, sampling from the uniform distribution remains intractable. A theoretical analysis of this obstruction leads us to identify a potential U(s)= log(s), under which the corresponding tilted distribution becomes efficiently samplable via diffusion. Moreover, we show numerically that an annealing procedure over the shape of this potential yields a fast and robust Markov Chain Monte Carlo algorithm for sampling the solution space of the binary perceptron.

Source-free domain adaptation (SFDA) is a challenging task that tackles domain shifts using only a pre-trained source model and unlabeled target data. Existing SFDA methods are restricted by the fundamental limitation of source-target domain discrepancy. Non-generation SFDA methods suffer from unreliable pseudo-labels in challenging scenarios with large domain discrepancies, while generation-based SFDA methods are evidently degraded due to enlarged domain discrepancies in creating pseudo-source data. To address this limitation, we propose a novel generation-based framework named Diffusion-Driven Progressive Target Manipulation (DPTM) that leverages unlabeled target data as references to reliably generate and progressively refine a pseudo-target domain for SFDA. Specifically, we divide the target samples into a trust set and a non-trust set based on the reliability of pseudo-labels to sufficiently and reliably exploit their information. For samples from the non-trust set, we develop a manipulation strategy to semantically transform them into the newly assigned categories, while simultaneously maintaining them in the target distribution via a latent diffusion model. Furthermore, we design a progressive refinement mechanism that progressively reduces the domain discrepancy between the pseudo-target domain and the real target domain via iterative refinement. Experimental results demonstrate that DPTM outperforms existing methods by a large margin and achieves state-of-the-art performance on four prevailing SFDA benchmark datasets with different scales. Remarkably, DPTM can significantly enhance the performance by up to 18.6% in scenarios with large source-target gaps.

Diffusion bridges are a promising class of deep-learning methods for sampling from unnormalized distributions. Recent works show that the Log Variance (LV) loss consistently outperforms the reverse Kullback-Leibler (rKL) loss when using the reparametrization trick to compute rKL-gradients. While the on-policy LV loss yields identical gradients to the rKL loss when combined with the log-derivative trick for diffusion samplers with non-learnable forward processes, this equivalence does not hold for diffusion bridges or when diffusion coefficients are learned. Based on this insight we argue that for diffusion bridges the LV loss does not represent an optimization objective that can be motivated like the rKL loss via the data processing inequality. Our analysis shows that employing the rKL loss with the log-derivative trick (rKL-LD) does not only avoid these conceptual problems but also consistently outperforms the LV loss. Experimental results with different types of diffusion bridges on challenging benchmarks show that samplers trained with the rKL-LD loss achieve better performance. From a practical perspective we find that rKL-LD requires significantly less hyperparameter optimization and yields more stable training behavior.1

Simulated tempering is a widely used strategy for sampling from multimodal distributions. In this paper, we consider simulated tempering combined with an arbitrary local Markov chain Monte Carlo sampler and present a new decomposition theorem that provides a lower bound on the restricted spectral gap of the algorithm for sampling from mixture distributions. By working with the restricted spectral gap, the applicability of our results is extended to broader settings such as when the usual spectral gap is difficult to bound or becomes degenerate. We demonstrate the application of our theoretical results by analyzing simulated tempering combined with random walk Metropolis-Hastings for sampling from mixtures of Gaussian distributions. Our complexity bound scales polynomially with the separation between modes, logarithmically with 1/ε, where εdenotes the target accuracy in total variation distance, and exponentially with the dimension d.

We introduce Ψ-SAMPLER, an SMC-based framework incorporating pCNL-based initial particle sampling for effective inference-time reward alignment with a score-based generative model. Inference-time reward alignment with score-based generative models has recently gained significant traction, following a broader paradigm shift from pre-training to post-training optimization. At the core of this trend is the application of Sequential Monte Carlo (SMC) to the denoising process. However, existing methods typically initialize particles from the Gaussian prior, which inadequately captures reward-relevant regions and results in reduced sampling efficiency. We demonstrate that initializing from the reward-aware posterior significantly improves alignment performance. To enable posterior sampling in high-dimensional latent spaces, we introduce the preconditioned Crank-Nicolson Langevin (pCNL) algorithm, which combines dimension-robust proposals with gradient-informed dynamics. This approach enables efficient and scalable posterior sampling and consistently improves performance across various reward alignment tasks, including layout-to-image generation, quantity-aware generation, and aesthetic-preference generation, as demonstrated in our experiments.

Conditional generative modeling aims to learn a conditional data distribution from samples containing data-condition pairs. For this, diffusion and flow-based methods have attained compelling results. These methods use a learned (flow) model to transport an initial standard Gaussian noise that ignores the condition to the conditional data distribution. The model is hence required to learn both mass transport and conditional injection. To ease the demand on the model, we propose Condition-Aware Reparameterization for Flow Matching (CAR-Flow) - a lightweight, learned shift that conditions the source, the target, or both distributions. By relocating these distributions, CAR-Flow shortens the probability path the model must learn, leading to faster training in practice. On low-dimensional synthetic data, we visualize and quantify the effects of CAR-Flow. On higher-dimensional natural image data (ImageNet-256), equipping SiT-XL/2 with CAR-Flow reduces FID from 2.07 to 1.68, while introducing less than 0.6% additional parameters.

Recently, there has been significant progress in learning-based diffusion samplers, which aim to sample from a given unnormalized density. Many of these approaches formulate the sampling task as a stochastic optimal control (SOC) problem using a canonical uninformative reference process, which limits their ability to efficiently guide trajectories toward the target distribution. In this work, we propose the NonEquilibrium Annealed Adjoint Sampler (NAAS), a novel SOC-based diffusion framework that employs annealed reference dynamics as a non-stationary base SDE. This annealing structure provides a natural progression toward the target distribution and generates informative reference trajectories, thereby enhancing the stability and efficiency of learning the control. Owing to our SOC formulation, our framework can incorporate a variety of SOC solvers, thereby offering high flexibility in algorithmic design. As one instantiation, we employ a lean adjoint system inspired by adjoint matching, enabling efficient and scalable training. We demonstrate the effectiveness of NAAS across a range of tasks, including sampling from classical energy landscapes and molecular Boltzmann distributions.

We study channel simulation and distributed matching, two fundamental problems with several applications to machine learning, using a recently introduced generalization of the standard rejection sampling (RS) algorithm known as Ensemble Rejection Sampling (ERS). For channel simulation, we propose a new coding scheme based on ERS that achieves a near-optimal coding rate. In this process, we demonstrate that standard RS can also achieve a near-optimal coding rate and generalize the result of Braverman and Garg (2014) to the continuous alphabet setting. Next, as our main contribution, we present a distributed matching lemma for ERS, which serves as the rejection sampling counterpart to the Poisson Matching Lemma (PML) introduced by Li and Anantharam (2021). Our result also generalizes a recent work on importance matching lemma (Phan et al, 2024) and, to our knowledge, is the first result on distributed matching in the family of rejection sampling schemes where the matching probability is close to PML. We demonstrate the practical significance of our approach over prior works by applying it to distributed compression. The effectiveness of our proposed scheme is validated through experiments involving synthetic Gaussian sources and distributed image compression using the MNIST dataset.