Authors: Francisco M. Castro-Macías, Pablo Morales-Álvarez, Saifuddin Syed, Daniel Hernández-Lobato, Rafael Molina, José Miguel Hernández-Lobato
Organizations: University of Granada · Work done while visiting the University of Cambridge. · University of British Columbia · Universidad Aut´onoma de Madrid (EPS and CIAFF) · University of Cambridge
Abstract
Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.
Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a primary challenge is to learn an efficient sampler. We introduce Flow Sampling, a framework built on diffusion models and flow matching for the data-free setting. Our training objective is conditioned on a noise sample and regresses onto a denoising diffusion drift constructed from the energy function. In contrast, diffusion models' objective is conditioned on a data sample and regresses onto a noising diffusion drift. We utilize the interpolant process to minimize the number of energy function evaluations during training, resulting in an efficient and scalable method for sampling unnormalized densities. Furthermore, our formulation naturally extends to Riemannian manifolds, enabling diffusion-based sampling in geometries beyond Euclidean space. We derive a closed-form formula for the conditional drift on constant curvature manifolds, including hyperspheres and hyperbolic spaces. We evaluate Flow Sampling on synthetic energy benchmarks, small peptides, large-scale amortized molecular conformer generation, and distributions supported on the sphere, demonstrating strong empirical performance.
Training-free conditional diffusion provides a flexible alternative to task-specific conditional model training, but existing samplers often allocate computation inefficiently: independent guided trajectories can vary widely in quality, and additional function evaluations along a single trajectory may not recover from poor early decisions. We propose Tempered Guided Diffusion (TGD), an annealed sequential Monte Carlo framework for training-free conditional sampling with diffusion priors. TGD targets tempered posterior distributions over the clean signal, using noisy diffusion states only as auxiliary variables for proposing reconstructions and propagating particles. Particles are reweighted by incremental likelihood ratios, resampled, and propagated across noise levels, concentrating computation on trajectories plausible under both the prior and observation. Under idealized exact-reconstruction assumptions, full TGD yields a consistent particle approximation to the posterior as the number of particles grows. For expensive reconstruction tasks, Accelerated TGD (A-TGD) retains early particle exploration but prunes to a single high-likelihood trajectory partway through sampling. Experiments on a controlled two-dimensional inverse problem and image inverse problems show improved posterior approximation and favorable wall-clock speed-quality tradeoffs over independent multi-trajectory baselines.
Diffusion models generate conditional samples by progressively denoising Gaussian noise, yet the denoising trajectory can stall at visually plausible but low-quality outcomes with conditional misalignment or structural artifacts. We interpret this behavior as local optima in a surrogate quality landscape: Once early denoising commits to a suboptimal global structure, later steps mainly sharpen details and seldom correct the underlying mistake. While existing inference-time approaches explore alternative diffusion states via re-noising with fixed strength or direction, they exhibit limited capacity to escape steep quality plateaus. We propose Controlled Random Zigzag Sampling (Ctrl-Z Sampling),a scalable sampling strategy that detects plateaus in quality landscape via a surrogate score, and allocates exploration only when a plateau is detected. Upon detection, Ctrl-Z Sampling rolls back to noisier states, samples a set of alternative continuations, and updates the trajectory when a candidate improves the score, otherwise escalating the exploration depth to escape the current plateau. The proposed method is model-agnostic and broadly compatible with existing diffusion frameworks. Experiments show that Ctrl-Z Sampling consistently improves generation quality over other inference-time scaling samplers across different NFE budgets, offering a scalable compute-quality trade-off. Code available at: https://github.com/ShunqiM/Ctrl-Z-Sampling.