Diffusion Sampling

We theoretically study the hallucination phenomena in two canonical diffusion samplers: the stochastic Denoising Diffusion Probabilistic Model (DDPM) and the deterministic Denoising Diffusion Implicit Model (DDIM). We analyze the reverse ODE (DDIM) and SDE (DDPM) for a Gaussian mixture target, proving that after a critical time $τ$, (a) DDIM can become stuck on the segment connecting the two nearest modes and (b) DDPM stochasticity helps it become unstuck from this region, thus avoiding hallucination. Our empirical validation verifies that DDPM has a significantly lower hallucination rate than DDIM when this region is entered. Building on our observations, we exhibit how using additional stochastic steps can help DDIM avoid hallucinations and offer new insights on how to design improved samplers.

Diffusion-based posterior samplers use pretrained diffusion priors to sample from measurement- or reward-conditioned posteriors, and are widely used for inverse problems. Yet their theoretical behavior remains poorly understood: even with exact prior scores, their outputs are biased, and in low-temperature regimes their discretizations can become unstable. We characterize this bias by introducing a tractable surrogate path connecting the true posterior to a standard Gaussian and comparing it to the sampler's path. Their density ratio satisfies a parabolic PDE whose reaction term measures the accumulated bias. A Feynman-Kac representation then expresses the Radon-Nikodym correction as an explicit path expectation, identifying which posterior regions are over- or under-sampled. We apply this framework to DPS and STSL, a related sampler. For DPS, the correction is an Ornstein-Uhlenbeck path expectation coupling the data conditional covariance with the reward curvature, revealing where DPS over- or under-samples. Next, we reinterpret STSL as an auxiliary drift that steers trajectories toward low-uncertainty regions, flattening the spatially varying part of the DPS reaction term. Finally, we characterize early guidance-stopping, a common mitigation for low-temperature instabilities caused by forward-Euler integration of the vector field. Together, these results clarify sampler bias, explain existing correctives, and guide stable variant designs.

This paper studies full-body 3D human motion recovery from head-mounted device signals. Existing diffusion-based methods often rely on global distribution matching, leading to local joint reconstruction errors. We propose MotionGRPO, a novel framework leveraging reinforcement learning post-training to inject fine-grained guidance into the diffusion process. Technically, we model diffusion sampling as a Markov decision process optimized via Group Relative Policy Optimization (GRPO). To this end, we introduce a hybrid reward mechanism that combines a learned conditioned perceptual model for global visual plausibility and explicit constraints for local joint precision. Our key technical insight is that policy optimization in diffusion-based recovery suffers from vanishing gradients due to limited intra-group sample diversity. To address this, we further introduce a noise-injection strategy that explicitly increases sample variance and stabilizes learning. Extensive experiments demonstrate that MotionGRPO achieves state-of-the-art performance with superior visual fidelity

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.

Standard diffusion models for graph generation typically rely on uniform time-stepping, an approach that overlooks the non-homogeneous dynamics of distributional evolution on complex manifolds. In this paper, we present an information-geometric framework that reinterprets the diffusion sampling trajectory as a parametric curve on a Riemannian manifold. Our key observation is that the Fisher-Rao metric provides a principled measure of the intrinsic distance. By analyzing this metric, we derive the Drift Variation Score (DVS), a geometry-aware indicator that quantifies the instantaneous rate of distributional change. Unlike prior heuristic-based adaptive samplers, our DVS solver enforces a constant informational speed on the statistical manifold, automatically maintaining a uniform rate of distributional change along the sampling trajectory. This equal arc-length strategy ensures that each discretization step contributes equally to the information speed. Theoretical analysis verifies that DVS characterizes the local stiffness of the sampling dynamics in the Fisher-Rao sense. Experimental results on molecule and social network generation show that DVS significantly improves structural fidelity and sampling efficiency. Code is at https://github.com/kunzhan/DVS

Diffusion models have achieved unprecedented success in text-aligned generation, largely driven by Classifier-Free Guidance (CFG). However, standard CFG operates strictly on instantaneous gradients, omitting the intrinsic curvature of the data manifold. Recent methods like Zigzag-sampling (Z-Sampling) explicitly traverse multi-step forward-backward trajectories to probe this curvature, significantly improving semantic alignment. Yet, these explicit traversals triple the Neural Function Evaluation (NFE) cost and introduce unconstrained truncation errors from off-manifold evaluations, causing cumulative drift from the true marginal distribution. In this paper, we theoretically demonstrate that the explicit zigzag sequence is topologically reducible. We propose Implicit Z-Sampling, rigorously proving that intermediate states can be algebraically annihilated via operator dualities, physically eliminating off-manifold approximation errors. To push sampling efficiency to its theoretical lower bound, we introduce $Z^2$-Sampling (Zero-cost Zigzag Sampling). Exploiting the Probability Flow ODE's temporal coherence, $Z^2$-Sampling couples implicit algebraic collapse with a dynamically cached Temporal Semantic Surrogate. This restores the standard 2-NFE baseline without sacrificing semantic exploration. We formally prove via Backward Error Analysis that this discrete collapse inherently synthesizes a directional derivative curvature penalty. Finally, extensive evaluations demonstrate that $Z^2$-Sampling structurally shatters the performance-efficiency Pareto frontier. We validate its universal applicability across diverse architectures (U-Nets, DiTs) and modalities (image/video), establishing seamless orthogonality with advanced alignment frameworks (AYS, Diffusion-DPO).

Discrete diffusion language models (dLLMs) have recently emerged as a promising alternative to traditional autoregressive approaches, offering the flexibility to generate tokens in arbitrary orders and the potential of parallel decoding. However, existing heuristic sampling strategies remain inefficient: they choose only a small part of tokens to sample at each step, leaving substantial room for improvement. In this work, we study the problem of token sampling order optimization and demonstrate its significant potential for acceleration. Specifically, we find that fully leveraging correct predictions at each step can reduce the number of sampling iterations by an order of magnitude without compromising accuracy. Based on this, we propose Neural Indicator Sampling (NI Sampling), a general sampling order optimization framework that utilize a neural indicator to decide which tokens should be sampled at each step. We further propose a novel trajectory-preserving objective to train the indicator. Experiments on LLaDA and Dream models across multiple benchmarks show that our method achieves up to 14.3$\times$ acceleration over full-step sampling with negligible performance drop, and consistently outperforms confidence threshold sampling in the accuracy-step trade-off. Code is available at https://github.com/imagination-research/NI-Sampling.

Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.g., molecular generation, robotics). We present a unified framework for constrained diffusion models on generic nonconvex feasible sets $Σ$ that simultaneously enforces equality and inequality constraints throughout the diffusion process. Our framework incorporates both overdamped and underdamped dynamics for forward and backward sampling. A key algorithmic innovation is a computationally efficient landing mechanism that replaces costly and often ill-defined projections onto $Σ$, ensuring feasibility without iterative Newton solves or projection failures. By leveraging underdamped dynamics, we accelerate mixing toward the prior distribution, effectively alleviating the high simulation costs typically associated with constrained diffusion. Empirically, this approach reduces function evaluations and memory usage during both training and inference while preserving sample quality. On benchmarks featuring equality and mixed constraints, our method achieves comparable sample quality to state-of-the-art baselines while significantly reducing computational cost, providing a practical and scalable solution for diffusion on nonconvex feasible sets.

Diffusion models (DMs) have recently shown remarkable performance on inverse problems (IPs). Optimization-based methods can fast solve IPs using DMs as powerful regularizers, but they are susceptible to local minima and noise overfitting. Although DMs can provide strong priors for Bayesian approaches, enforcing measurement consistency during the denoising process leads to manifold infeasibility issues. We propose Noise-space Hamiltonian Monte Carlo (N-HMC), a posterior sampling method that treats reverse diffusion as a deterministic mapping from initial noise to clean images. N-HMC enables comprehensive exploration of the solution space, avoiding local optima. By moving inference entirely into the initial-noise space, N-HMC keeps proposals on the learned data manifold. We provide a comprehensive theoretical analysis of our approach and extend the framework to a noise-adaptive variant (NA-NHMC) that effectively handles IPs with unknown noise type and level. Extensive experiments across four linear and three nonlinear inverse problems demonstrate that NA-NHMC achieves superior reconstruction quality with robust performance across different hyperparameters and initializations, significantly outperforming recent state-of-the-art methods. The code is available at https://github.com/NA-HMC/NA-HMC.

Physics-guided sampling with diffusion priors has recently shown strong performance in solving complex systems of partial differential equations (PDEs) from sparse observations. However, these methods are typically evaluated on benchmark problems that do not fully demonstrate their ability to generate temporally consistent solutions of time-dependent PDEs, often focusing instead on reconstructing a single snapshot. In this work, we apply these methods to gas-phase reaction kinetics problems governed by the advection-reaction-diffusion (ARD) equation, providing a setting that more closely reflects realistic laboratory experiments. We demonstrate that guided sampling can be used to reconstruct full spatiotemporal trajectories, rather than isolated states. Furthermore, we show that these methods generalise to previously unseen parameter regimes, highlighting their potential for real-world applications.

Flow-based models learn a target distribution by modeling a marginal velocity field, defined as the average of sample-wise velocities connecting each sample from a simple prior to the target data. When sample-wise velocities conflict at the same intermediate state, however, this averaged velocity can misguide samples toward low-density regions, degrading generation quality. To address this issue, we propose the Flow Divergence Sampler (FDS), a training-free framework that refines intermediate states before each solver step. Our key finding reveals that the severity of this misguidance is quantified by the divergence of the marginal velocity field that is readily computable during inference with a well-optimized model. FDS exploits this signal to steer states toward less ambiguous regions. As a plug-and-play framework compatible with standard solvers and off-the-shelf flow backbones, FDS consistently improves fidelity across various generation tasks including text-to-image synthesis, and inverse problems.

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 generate independent samples from complex molecular distributions, eliminating the cost of sampling rare transition events. However, a sampling problem remains when computing observables that rely on states which are rare in equilibrium, for example folding free energies. Here, we introduce enhanced diffusion sampling, enabling efficient exploration of rare-event regions while preserving unbiased thermodynamic estimators. The key idea is to perform quantitatively accurate steering protocols to generate biased ensembles and subsequently recover equilibrium statistics via exact reweighting. We instantiate our framework in three algorithms: UmbrellaDiff (umbrella sampling with diffusion models), MetaDiff (a batchwise analogue for metadynamics), and $Δ$G-Diff (free-energy differences via tilted ensembles). Across toy systems, protein folding landscapes and folding free energies, our methods achieve fast, accurate, and scalable estimation of equilibrium properties within GPU-minutes to hours per system-closing the rare-event sampling gap that remained after the advent of diffusion-model equilibrium samplers.

Score-based diffusion models are a recently developed framework for posterior sampling in Bayesian inverse problems, enabling high-quality reconstructions in inverse problems by leveraging expressive prior distributions learned from empirical data. Despite their strong empirical performance and growing interest within the machine learning community, their behaviour in realistic, severely ill-posed inverse problems with experimental measurement data remains under-explored. Diffuse optical tomography (DOT) is an inverse boundary value problem that uses boundary measurements of near-infrared light to recover spatially varying absorption and scattering parameters in biological tissue. The problem is highly ill-posed and particularly sensitive to both measurement noise and modelling errors. We introduce a regularization strategy by constructing a mixed score consisting of a learned component and a model-based component. We show that the resulting mixed score approximates the score of a corresponding mixture distribution locally and in the small diffusion-time regime, providing a theoretical justification for the approach. We compare four approaches for difference imaging in DOT: a classical model-based method, an approximate score-based diffusion method (DPS), an exact posterior sampling method (UCoS) and a novel, regularized version of UCoS. We show that both the model-based approach and approximate diffusion-based sampling degrade significantly in the presence of limited-view geometry and real experimental data, whereas UCoS yields more accurate reconstructions.

We consider problems of parameter estimation where design variables can be actively optimized to maximize information gain. To this end, we introduce JADAI, a framework that jointly amortizes Bayesian adaptive design and inference by training a policy, a history network, and an inference network end-to-end. The networks minimize a generic loss that aggregates incremental reductions in posterior error along experimental sequences. Inference networks are instantiated with diffusion-based posterior estimators that can approximate high-dimensional and multimodal posteriors at every experimental step. Across standard adaptive design benchmarks, JADAI achieves superior or competitive performance.

In diffusion and flow-matching generative models, guidance techniques are widely used to improve sample quality and consistency. Classifier-free guidance (CFG) is the de facto choice in modern systems and achieves this by contrasting conditional and unconditional samples. Recent work explores contrasting negative samples at inference using a weaker model, via strong/weak model pairs, attention-based masking, stochastic block dropping, or perturbations to the self-attention energy landscape. While these strategies refine the generation quality, they still lack a reliable control over the granularity or difficulty of the negative samples, and target-layer selection is often fixed. We propose Exponential Moving Average Guidance (EMAG), a training-free mechanism that modifies attention at inference time in diffusion transformers, with a statistics-based, adaptive layer-selection rule. Unlike prior methods, EMAG produces harder, semantically faithful negatives (fine-grained degradations), surfacing difficult failure modes, enabling the denoiser to refine subtle artifacts, boosting the quality and human preference score (HPS) by +0.54 over CFG. We further demonstrate that EMAG naturally composes with advanced orthogonal guidance techniques, such as APG and CADS, further improving HPS.

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 Models (CMs) address this limitation by enabling high-quality generation in only one or a few steps, their direct application to inverse problems has remained largely unexplored. This paper introduces a modified consistency sampling framework specifically designed for inverse problems. The proposed approach regulates the sampler's stochasticity through a measurement-consistency mechanism that leverages the degradation operator, thereby enforcing fidelity to the observed data while preserving the computational efficiency of consistency-based generation. Comprehensive experiments on the Fashion-MNIST and LSUN Bedroom datasets demonstrate consistent improvements across both perceptual and pixel-level metrics, including the Fréchet Inception Distance (FID), Kernel Inception Distance (KID), peak signal-to-noise ratio (PSNR), and structural similarity index measure (SSIM), compared with baseline consistency and diffusion-based sampling methods. The proposed method achieves competitive or superior reconstruction quality with only a small number of sampling steps.

Typically, numerical simulations of Earth systems are coarse, and Earth observations are sparse and gappy. We apply four generative diffusion modeling approaches to super-resolution and inference of forced two-dimensional quasi-geostrophic turbulence on the beta-plane from coarse, sparse, and gappy observations. Two guided approaches minimally adapt a pre-trained unconditional model: SDEdit modifies the initial condition, and Diffusion Posterior Sampling (DPS) modifies the reverse diffusion process score. Two conditional approaches, a vanilla variant and classifier-free guidance, require training with paired high-resolution and observation data. We consider multiple test cases spanning: two regimes, eddy and anisotropic-jet turbulence; two Reynolds numbers, 10^3 and 10^4; and two observation types, 4x coarse-resolution fields and coarse, sparse and gappy observations. Our comprehensive skill metrics include norms of the reconstructed vorticity fields, turbulence statistical quantities, and quantifications of the super-resolved probabilistic ensembles and their errors. We also study the sensitivity to tuning parameters such as guidance strength. Results show that the generated super-resolution fields of SDEdit are unphysical, while those of DPS are reasonable but with smoothed fine-scale features; however, neither of these lower-cost models propagates observational information effectively to unobserved regions. The two conditional models require re-training, but reconstruct missing fine-scale features, are cycle-consistent with observations, and predict correct turbulence statistics, including the tails. Further, their mean errors are highly correlated with and predictable from their ensemble standard deviations. Results highlight the tradeoffs between ease of implementation, fidelity (sharpness), and cycle-consistency of the diffusion models, and offer practical guidance for deployment.

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.

As Classifier-Free Guidance (CFG) has proven effective in conditional diffusion model sampling for improved condition alignment, many applications use a negated CFG term as a Negative Prompting (NP) to filter out unwanted features from samples. However, simply negating CFG guidance creates an inverted probability distribution, often distorting samples away from the marginal distribution. Inspired by recent advances in conditional diffusion models for inverse problems, here we present a novel method to achieve guidance toward the given condition using contrastive loss. Specifically, our guidance term aligns or repels the denoising direction based on the given condition through contrastive loss, achieving a similar guiding effect to traditional CFG for positive conditions while overcoming the limitations of existing negative guidance methods. Experimental results demonstrate that our approach effectively injects or removes the given concepts while maintaining sample quality across diverse scenarios, from simple class conditions to complex and overlapping text prompts.

Recent work has popularized a practical recipe in diffusion and flow matching: predict the clean signal $x$, convert it to a velocity, and train through a velocity-space loss. The conversion contains a singular endpoint amplification and therefore appears prone to unstable optimization, yet recent systems obtain strong empirical results with this recipe. We investigate this tension through the integrability of the pre-optimizer stochastic-gradient second moment. Under stated initialization conditions, the moment diverges under Uniform sampling; boundary-suppressing sampling can restore integrability under an additional upper-growth condition. We then show that prediction--loss alignment eliminates this conversion-induced source of non-integrability. Under a uniform moment bound, alignment yields a finite second moment for every timestep density, including Uniform sampling. Controlled experiments across continuous and binary settings reproduce the predicted sampler-dependent instability and show that aligned objectives remain trainable across the tested samplers. These results reconcile pointwise amplification with sampler-dependent empirical success and support alignment as a principled route to more robust flow-matching training.