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Sequential Structure-Sensitive Residual Diagnostics for PDE Inverse Problems

arXiv.org Machine Learning

Computational models in science and engineering are often assessed by checking whether the residual norm is consistent with the assumed noise level. This can be misleading in smoothing inverse problems: structured model errors may be attenuated in observation space, leaving residual magnitudes below practitioner discrepancy thresholds while coherent residual patterns remain. As a result, residual-norm diagnostics can accept fitted models that still give biased parameters, predictions, or quantities of interest. We propose a structure-sensitive sequential diagnostic based on e-processes. The method uses a portfolio of spatial residual-pattern experts, updates their likelihood-ratio wealth as observations are processed, and rejects the fitted model when the aggregate wealth crosses a prescribed threshold, giving anytime-valid type-I error control for a fixed fitted model. We compare the method with Morozov discrepancy checks, fixed-sample residual tests, and batch projection tests. Across three inverse problems (elliptic diffusion, two-dimensional Stokes flow, and a glaciological ice-stream inversion implemented in the community finite-element model icepack) we demonstrate how standard discrepancy checks accept misspecified fits that produce materially wrong quantities of interest. Structure-sensitive batch tests detect these failures using the full dataset, while the e-process detects them earlier from a fraction of the observations. After rejection, the expert wealth attributes the evidence to residual patterns in the chosen dictionary and provides a basis for exploratory model correction.


Solving and Learning Partial Differential Equations with Variational Q-Exponential Processes

Neural Information Processing Systems

Solving and learning partial differential equations (PDEs) lies at the core of physicsinformed machine learning. Traditional numerical methods, such as finite difference and finite element approaches, are rooted in domain-specific techniques and often lack scalability. Recent advances have introduced neural networks and Gaussian processes (GPs) as flexible tools for automating PDE solving and incorporating physical knowledge into learning frameworks. While GPs offer tractable predictive distributions and a principled probabilistic foundation, they may be suboptimal in capturing complex behaviors such as sharp transitions or non-smooth dynamics. To address this limitation, we propose the use of the q-exponential process (Q-EP), a recently developed generalization of GPs designed to better handle data with abrupt changes and to more accurately model derivative information. We advocate for Q-EP as a superior alternative to GPs in solving PDEs and associated inverse problems. Leveraging sparse variational inference, our method enables principled uncertainty quantification - a capability not naturally afforded by neural network-based approaches. Through a series of experiments, including the Eikonal equation, Burgers' equation, and an inverse Darcy flow problem, we demonstrate that the variational Q-EP method consistently yields more accurate solutions while providing meaningful uncertainty estimates.


Linearly Constrained Diffusion Implicit Models

Neural Information Processing Systems

We introduce Linearly Constrained Diffusion Implicit Models (CDIM), a fast and accurate approach to solving noisy linear inverse problems using diffusion models. Traditional diffusion-based inverse methods rely on numerous projection steps to enforce measurement consistency in addition to unconditional denoising steps. CDIM achieves a 10-50 reduction in projection steps by dynamically adjusting the number and size of projection steps to align a residual measurement energy with its theoretical distribution under the forward diffusion process. This adaptive alignment preserves measurement consistency while substantially accelerating constrained inference. For noise-free linear inverse problems, CDIM exactly satisfies the measurement constraints with few projection steps, even when existing methods fail. We demonstrate CDIM's effectiveness across a range of applications, including super-resolution, denoising, inpainting, deblurring, and 3D point cloud reprojection.


Split Gibbs Discrete Diffusion Posterior Sampling

Neural Information Processing Systems

We study the problem of posterior sampling in discrete-state spaces using discrete diffusion models. While posterior sampling methods for continuous diffusion models have achieved remarkable progress, analogous methods for discrete diffusion models remain challenging. In this work, we introduce a principled plug-and-play discrete diffusion posterior sampling algorithm based on split Gibbs sampling, which we call SGDD. Our algorithm enables reward-guided generation and solving inverse problems in discrete-state spaces. We demonstrate the convergence of SGDD to the target posterior distribution and verify this through controlled experiments on synthetic benchmarks. Our method enjoys state-of-the-art posterior sampling performance on a range of benchmarks for discrete data, including DNA sequence design, discrete image inverse problems, and music infilling, achieving more than 30% improved performance compared to existing baselines.


Solving Inverse Problems with FLAIR

Neural Information Processing Systems

Flow-based latent generative models such as Stable Diffusion 3 are able to generate images with remarkable quality, even enabling photorealistic text-to-image generation. Their impressive performance suggests that these models should also constitute powerful priors for inverse imaging problems, but that approach hasnot yet led to comparable fidelity. There are several key obstacles: (i) the datalikelihood term is usually intractable; (ii) learned generative models cannot be directly conditioned on the distorted observations, leading to conflicting objectives between data likelihood and prior; and (iii) the reconstructions can deviate from theobserved data.


Learning Cocoercive Conservative Denoisers via Helmholtz Decomposition for Poisson Imaging Inverse Problems

Neural Information Processing Systems

Plug-and-play (PnP) methods with deep denoisers have shown impressive results in imaging problems. They typically require strong convexity or smoothness of the fidelity term and a (residual) non-expansive denoiser for convergence. These assumptions, however, are violated in Poisson inverse problems, and non-expansiveness can hinder denoising performance. To address these challenges, we propose a cocoercive conservative (CoCo) denoiser, which may be (residual) expansive, leading to improved denoising performance. By leveraging the generalized Helmholtz decomposition, we introduce a novel training strategy that combines Hamiltonian regularization to promote conservativeness and spectral regularization to encourage cocoerciveness. We prove that CoCo denoiser is a proximal operator of a weakly convex function, enabling a restoration model with an implicit weakly convex prior. The global convergence of PnP methods to a stationary point of this restoration model is established. Extensive experimental results demonstrate that our approach outperforms closely related methods in both visual quality and quantitative metrics. A test code is provided for reproducibility2.


Greed is Good: AUnifying Perspective on Guided Generation

Neural Information Processing Systems

Training-free guided generation is a widely used and powerful technique that allows the end user to exert further control over the generative process of flow/diffusion models. Generally speaking, two families of techniques have emerged for solving this problem for gradient-based guidance: namely, posterior guidance (i.e., guidance by projecting the current sample to the target distribution via the target prediction model) and end-to-end guidance (i.e., guidance by performing backpropagation throughout the entire ODE solve). In this work, we show that these two seemingly separate families can actually be unified by looking at the posterior guidance as a greedy strategy of end-to-end guidance. We explore the theoretical connections between these two families and provide an in-depth theoretical understanding of these two techniques relative to the continuous ideal gradients. Motivated by this analysis, we then show a method for interpolating between these two families enabling a trade-off between compute and accuracy of the guidance gradients.


Preconditioned Langevin Dynamics with Score-Based Generative Models for Infinite-Dimensional Linear Bayesian Inverse Problems

Neural Information Processing Systems

Designing algorithms for solving high-dimensional Bayesian inverse problems directly in infinite-dimensional function spaces--where such problems are naturally formulated--is crucial to ensure stability and convergence as the discretization of the underlying problem is refined. In this paper, we contribute to this line of work by analyzing a widely used sampler for linear inverse problems: Langevin dynamics driven by score-based generative models (SGMs) acting as priors, formulated directly in function space. Building on the theoretical framework for SGMs in Hilbert spaces, we give a rigorous definition of this sampler in the infinite-dimensional setting and derive, for the first time, error estimates that explicitly depend on the approximation error of the score. As a consequence, we obtain sufficient conditions for global convergence in Kullback-Leibler divergence on the underlying function space. Preventing numerical instabilities requires preconditioning of the Langevin algorithm and we prove the existence and the form of an optimal preconditioner. The preconditioner depends on both the score error and the forward operator and guarantees a uniform convergence rate across all posterior modes. Our analysis applies to both Gaussian and a general class of non-Gaussian priors. Finally, we present examples that illustrate and validate our theoretical findings.


8c2e2925e75e501088004dd685f0ae81-Paper-Conference.pdf

Neural Information Processing Systems

We study the sample complexity of Bayesian recovery for solving inverse problems with general prior, forward operator and noise distributions. We consider posterior sampling according to an approximate prior P, and establish sufficient conditions for stable and accurate recovery with high probability. Our main result is a non-asymptotic bound that shows that the sample complexity depends on (i) the intrinsic complexity of P, quantified by its approximate covering number, and (ii) concentration bounds for the forward operator and noise distributions. As a key application, we specialize to generative priors, where P is the pushforward of a latent distribution via a Deep Neural Network (DNN). We show that the sample complexity scales log-linearly with the latent dimension k, thus establishing the efficacy of DNN-based priors. Generalizing existing results on deterministic (i.e., non-Bayesian) recovery for the important problem of random sampling with an orthogonal matrix U, we show how the sample complexity is determined by the coherence of U with respect to the support of P. Hence, we establish that coherence plays a fundamental role in Bayesian recovery as well. Overall, our framework unifies and extends prior work, providing rigorous guarantees for the sample complexity of solving Bayesian inverse problems with arbitrary distributions.


Self-diffusion for Solving Inverse Problems

Neural Information Processing Systems

We propose self-diffusion, a novel framework for solving inverse problems without relying on pretrained generative models. Traditional diffusion-based approaches require training a model on a clean dataset to learn to reverse the forward noising process. This model is then used to sample clean solutions--corresponding to posterior sampling from a Bayesian perspective--that are consistent with the observed data under a specific task. In contrast, self-diffusion introduces a selfconsistent iterative process that alternates between noising and denoising steps to progressively refine its estimate of the solution. At each step of self-diffusion, noise is added to the current estimate, and a self-denoiser, which is a single untrained convolutional network randomly initialized from scratch, is continuously trained for certain iterations via a data fidelity loss to predict the solution from the noisy estimate. Essentially, self-diffusion exploits the spectral bias of neural networks and modulates it through a scheduled noise process. Without relying on pretrained score functions or external denoisers, this approach still remains adaptive to arbitrary forward operators and noisy observations, making it highly flexible and broadly applicable. We demonstrate the effectiveness of our approach on a variety of linear inverse problems, showing that self-diffusion achieves competitive or superior performance compared to other methods.