Daily Papers

Diffusion models have recently emerged as powerful generative priors for solving inverse problems. However, training diffusion models in the pixel space are both data-intensive and computationally demanding, which restricts their applicability as priors for high-dimensional real-world data such as medical images. Latent diffusion models, which operate in a much lower-dimensional space, offer a solution to these challenges. However, incorporating latent diffusion models to solve inverse problems remains a challenging problem due to the nonlinearity of the encoder and decoder. To address these issues, we propose ReSample, an algorithm that can solve general inverse problems with pre-trained latent diffusion models. Our algorithm incorporates data consistency by solving an optimization problem during the reverse sampling process, a concept that we term as hard data consistency. Upon solving this optimization problem, we propose a novel resampling scheme to map the measurement-consistent sample back onto the noisy data manifold and theoretically demonstrate its benefits. Lastly, we apply our algorithm to solve a wide range of linear and nonlinear inverse problems in both natural and medical images, demonstrating that our approach outperforms existing state-of-the-art approaches, including those based on pixel-space diffusion models.

Diffusion models have been recently studied as powerful generative inverse problem solvers, owing to their high quality reconstructions and the ease of combining existing iterative solvers. However, most works focus on solving simple linear inverse problems in noiseless settings, which significantly under-represents the complexity of real-world problems. In this work, we extend diffusion solvers to efficiently handle general noisy (non)linear inverse problems via approximation of the posterior sampling. Interestingly, the resulting posterior sampling scheme is a blended version of diffusion sampling with the manifold constrained gradient without a strict measurement consistency projection step, yielding a more desirable generative path in noisy settings compared to the previous studies. Our method demonstrates that diffusion models can incorporate various measurement noise statistics such as Gaussian and Poisson, and also efficiently handle noisy nonlinear inverse problems such as Fourier phase retrieval and non-uniform deblurring. Code available at https://github.com/DPS2022/diffusion-posterior-sampling

Diffusion models have recently achieved success in solving Bayesian inverse problems with learned data priors. Current methods build on top of the diffusion sampling process, where each denoising step makes small modifications to samples from the previous step. However, this process struggles to correct errors from earlier sampling steps, leading to worse performance in complicated nonlinear inverse problems, such as phase retrieval. To address this challenge, we propose a new method called Decoupled Annealing Posterior Sampling (DAPS) that relies on a novel noise annealing process. Specifically, we decouple consecutive steps in a diffusion sampling trajectory, allowing them to vary considerably from one another while ensuring their time-marginals anneal to the true posterior as we reduce noise levels. This approach enables the exploration of a larger solution space, improving the success rate for accurate reconstructions. We demonstrate that DAPS significantly improves sample quality and stability across multiple image restoration tasks, particularly in complicated nonlinear inverse problems. For example, we achieve a PSNR of 30.72dB on the FFHQ 256 dataset for phase retrieval, which is an improvement of 9.12dB compared to existing methods.

We study the problem of posterior sampling using pretrained discrete diffusion foundation models, aiming to recover images from noisy measurements without retraining task-specific models. While diffusion models have achieved remarkable success in generative modeling, most advances rely on continuous Gaussian diffusion. In contrast, discrete diffusion offers a unified framework for jointly modeling categorical data such as text and images. Beyond unification, discrete diffusion provides faster inference, finer control, and principled training-free Bayesian inference, making it particularly well-suited for posterior sampling. However, existing approaches to discrete diffusion posterior sampling face severe challenges: derivative-free guidance yields sparse signals, continuous relaxations limit applicability, and split Gibbs samplers suffer from the curse of dimensionality. To overcome these limitations, we introduce Anchored Posterior Sampling (APS) for masked diffusion foundation models, built on two key innovations -- quantized expectation for gradient-like guidance in discrete embedding space, and anchored remasking for adaptive decoding. Our approach achieves state-of-the-art performance among discrete diffusion samplers across linear and nonlinear inverse problems on the standard benchmarks. We further demonstrate the benefits of our approach in training-free stylization and text-guided editing.

A Transformer-based deep direct sampling method is proposed for electrical impedance tomography, a well-known severely ill-posed nonlinear boundary value inverse problem. A real-time reconstruction is achieved by evaluating the learned inverse operator between carefully designed data and the reconstructed images. An effort is made to give a specific example to a fundamental question: whether and how one can benefit from the theoretical structure of a mathematical problem to develop task-oriented and structure-conforming deep neural networks? Specifically, inspired by direct sampling methods for inverse problems, the 1D boundary data in different frequencies are preprocessed by a partial differential equation-based feature map to yield 2D harmonic extensions as different input channels. Then, by introducing learnable non-local kernels, the direct sampling is recast to a modified attention mechanism. The new method achieves superior accuracy over its predecessors and contemporary operator learners and shows robustness to noises in benchmarks. This research shall strengthen the insights that, despite being invented for natural language processing tasks, the attention mechanism offers great flexibility to be modified in conformity with the a priori mathematical knowledge, which ultimately leads to the design of more physics-compatible neural architectures.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Diffusion models have emerged as a key pillar of foundation models in visual domains. One of their critical applications is to universally solve different downstream inverse tasks via a single diffusion prior without re-training for each task. Most inverse tasks can be formulated as inferring a posterior distribution over data (e.g., a full image) given a measurement (e.g., a masked image). This is however challenging in diffusion models since the nonlinear and iterative nature of the diffusion process renders the posterior intractable. To cope with this challenge, we propose a variational approach that by design seeks to approximate the true posterior distribution. We show that our approach naturally leads to regularization by denoising diffusion process (RED-Diff) where denoisers at different timesteps concurrently impose different structural constraints over the image. To gauge the contribution of denoisers from different timesteps, we propose a weighting mechanism based on signal-to-noise-ratio (SNR). Our approach provides a new variational perspective for solving inverse problems with diffusion models, allowing us to formulate sampling as stochastic optimization, where one can simply apply off-the-shelf solvers with lightweight iterates. Our experiments for image restoration tasks such as inpainting and superresolution demonstrate the strengths of our method compared with state-of-the-art sampling-based diffusion models.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

Optimization problems with nonlinear cost functions and combinatorial constraints appear in many real-world applications but remain challenging to solve efficiently compared to their linear counterparts. To bridge this gap, we propose SurCo that learns linear text{Sur}rogate costs which can be used in existing text{Co}mbinatorial solvers to output good solutions to the original nonlinear combinatorial optimization problem. The surrogate costs are learned end-to-end with nonlinear loss by differentiating through the linear surrogate solver, combining the flexibility of gradient-based methods with the structure of linear combinatorial optimization. We propose three SurCo variants: SurCo-zero for individual nonlinear problems, SurCo-prior for problem distributions, and SurCo-hybrid to combine both distribution and problem-specific information. We give theoretical intuition motivating SurCo, and evaluate it empirically. Experiments show that SurCo finds better solutions faster than state-of-the-art and domain expert approaches in real-world optimization problems such as embedding table sharding, inverse photonic design, and nonlinear route planning.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

Diffusion models have emerged as a formidable tool for training-free conditional generation.However, a key hurdle in inference-time guidance techniques is the need for compute-heavy backpropagation through the diffusion network for estimating the guidance direction. Moreover, these techniques often require handcrafted parameter tuning on a case-by-case basis. Although some recent works have introduced minimal compute methods for linear inverse problems, a generic lightweight guidance solution to both linear and non-linear guidance problems is still missing. To this end, we propose Dreamguider, a method that enables inference-time guidance without compute-heavy backpropagation through the diffusion network. The key idea is to regulate the gradient flow through a time-varying factor. Moreover, we propose an empirical guidance scale that works for a wide variety of tasks, hence removing the need for handcrafted parameter tuning. We further introduce an effective lightweight augmentation strategy that significantly boosts the performance during inference-time guidance. We present experiments using Dreamguider on multiple tasks across multiple datasets and models to show the effectiveness of the proposed modules. To facilitate further research, we will make the code public after the review process.

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 has not yet led to comparable fidelity. There are several key obstacles: (i) the encoding into a lower-dimensional latent space makes the underlying (forward) mapping non-linear; (ii) the data likelihood term is usually intractable; and (iii) learned generative models struggle to recover rare, atypical data modes during inference. We present FLAIR, a novel training free variational framework that leverages flow-based generative models as a prior for inverse problems. To that end, we introduce a variational objective for flow matching that is agnostic to the type of degradation, and combine it with deterministic trajectory adjustments to recover atypical modes. To enforce exact consistency with the observed data, we decouple the optimization of the data fidelity and regularization terms. Moreover, we introduce a time-dependent calibration scheme in which the strength of the regularization is modulated according to off-line accuracy estimates. Results on standard imaging benchmarks demonstrate that FLAIR consistently outperforms existing diffusion- and flow-based methods in terms of reconstruction quality and sample diversity.

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled generation in general. In this work we introduce D-Flow, a simple framework for controlling the generation process by differentiating through the flow, optimizing for the source (noise) point. We motivate this framework by our key observation stating that for Diffusion/FM models trained with Gaussian probability paths, differentiating through the generation process projects gradient on the data manifold, implicitly injecting the prior into the optimization process. We validate our framework on linear and non-linear controlled generation problems including: image and audio inverse problems and conditional molecule generation reaching state of the art performance across all.

Existing image restoration methods mostly leverage the posterior distribution of natural images. However, they often assume known degradation and also require supervised training, which restricts their adaptation to complex real applications. In this work, we propose the Generative Diffusion Prior (GDP) to effectively model the posterior distributions in an unsupervised sampling manner. GDP utilizes a pre-train denoising diffusion generative model (DDPM) for solving linear inverse, non-linear, or blind problems. Specifically, GDP systematically explores a protocol of conditional guidance, which is verified more practical than the commonly used guidance way. Furthermore, GDP is strength at optimizing the parameters of degradation model during the denoising process, achieving blind image restoration. Besides, we devise hierarchical guidance and patch-based methods, enabling the GDP to generate images of arbitrary resolutions. Experimentally, we demonstrate GDP's versatility on several image datasets for linear problems, such as super-resolution, deblurring, inpainting, and colorization, as well as non-linear and blind issues, such as low-light enhancement and HDR image recovery. GDP outperforms the current leading unsupervised methods on the diverse benchmarks in reconstruction quality and perceptual quality. Moreover, GDP also generalizes well for natural images or synthesized images with arbitrary sizes from various tasks out of the distribution of the ImageNet training set.

A large class of inverse problems for PDEs are only well-defined as mappings from operators to functions. Existing operator learning frameworks map functions to functions and need to be modified to learn inverse maps from data. We propose a novel architecture termed Neural Inverse Operators (NIOs) to solve these PDE inverse problems. Motivated by the underlying mathematical structure, NIO is based on a suitable composition of DeepONets and FNOs to approximate mappings from operators to functions. A variety of experiments are presented to demonstrate that NIOs significantly outperform baselines and solve PDE inverse problems robustly, accurately and are several orders of magnitude faster than existing direct and PDE-constrained optimization methods.

Whenever we use devices to take measurements, calibration is indispensable. While the purpose of calibration is to reduce bias and uncertainty in the measurements, it can be quite difficult, expensive, and sometimes even impossible to implement. We study a challenging problem called self-calibration, i.e., the task of designing an algorithm for devices so that the algorithm is able to perform calibration automatically. More precisely, we consider the setup y = A(d) x + epsilon where only partial information about the sensing matrix A(d) is known and where A(d) linearly depends on d. The goal is to estimate the calibration parameter d (resolve the uncertainty in the sensing process) and the signal/object of interests x simultaneously. For three different models of practical relevance, we show how such a bilinear inverse problem, including blind deconvolution as an important example, can be solved via a simple linear least squares approach. As a consequence, the proposed algorithms are numerically extremely efficient, thus potentially allowing for real-time deployment. We also present a variation of the least squares approach, which leads to a~spectral method, where the solution to the bilinear inverse problem can be found by computing the singular vector associated with the smallest singular value of a certain matrix derived from the bilinear system. Explicit theoretical guarantees and stability theory are derived for both techniques; and the number of sampling complexity is nearly optimal (up to a poly-log factor). Applications in imaging sciences and signal processing are discussed and numerical simulations are presented to demonstrate the effectiveness and efficiency of our approach.

Diffusion model-based inverse problem solvers have demonstrated state-of-the-art performance in cases where the forward operator is known (i.e. non-blind). However, the applicability of the method to blind inverse problems has yet to be explored. In this work, we show that we can indeed solve a family of blind inverse problems by constructing another diffusion prior for the forward operator. Specifically, parallel reverse diffusion guided by gradients from the intermediate stages enables joint optimization of both the forward operator parameters as well as the image, such that both are jointly estimated at the end of the parallel reverse diffusion procedure. We show the efficacy of our method on two representative tasks -- blind deblurring, and imaging through turbulence -- and show that our method yields state-of-the-art performance, while also being flexible to be applicable to general blind inverse problems when we know the functional forms.

In this paper, we propose to use the general L^2-based Sobolev norms, i.e., H^s norms where sin R, to measure the data discrepancy due to noise in image processing tasks that are formulated as optimization problems. As opposed to a popular trend of developing regularization methods, we emphasize that an implicit regularization effect can be achieved through the class of Sobolev norms as the data-fitting term. Specifically, we analyze that the implicit regularization comes from the weights that the H^s norm imposes on different frequency contents of an underlying image. We further analyze the underlying noise assumption of using the Sobolev norm as the data-fitting term from a Bayesian perspective, build the connections with the Sobolev gradient-based methods and discuss the preconditioning effects on the convergence rate of the gradient descent algorithm, leading to a better understanding of functional spaces/metrics and the optimization process involved in image processing. Numerical results in full waveform inversion, image denoising and deblurring demonstrate the implicit regularization effects.

The observations in many applications consist of counts of discrete events, such as photons hitting a detector, which cannot be effectively modeled using an additive bounded or Gaussian noise model, and instead require a Poisson noise model. As a result, accurate reconstruction of a spatially or temporally distributed phenomenon (f*) from Poisson data (y) cannot be effectively accomplished by minimizing a conventional penalized least-squares objective function. The problem addressed in this paper is the estimation of f* from y in an inverse problem setting, where (a) the number of unknowns may potentially be larger than the number of observations and (b) f* admits a sparse approximation. The optimization formulation considered in this paper uses a penalized negative Poisson log-likelihood objective function with nonnegativity constraints (since Poisson intensities are naturally nonnegative). In particular, the proposed approach incorporates key ideas of using separable quadratic approximations to the objective function at each iteration and penalization terms related to l1 norms of coefficient vectors, total variation seminorms, and partition-based multiscale estimation methods.

Incorporating prior information into inverse problems, e.g. via maximum-a-posteriori estimation, is an important technique for facilitating robust inverse problem solutions. In this paper, we devise two novel approaches for linear inverse problems that permit problem-specific statistical prior selections within the compound Gaussian (CG) class of distributions. The CG class subsumes many commonly used priors in signal and image reconstruction methods including those of sparsity-based approaches. The first method developed is an iterative algorithm, called generalized compound Gaussian least squares (G-CG-LS), that minimizes a regularized least squares objective function where the regularization enforces a CG prior. G-CG-LS is then unrolled, or unfolded, to furnish our second method, which is a novel deep regularized (DR) neural network, called DR-CG-Net, that learns the prior information. A detailed computational theory on convergence properties of G-CG-LS and thorough numerical experiments for DR-CG-Net are provided. Due to the comprehensive nature of the CG prior, these experiments show that DR-CG-Net outperforms competitive prior art methods in tomographic imaging and compressive sensing, especially in challenging low-training scenarios.

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem since the ill-conditioning amplifies, in the solution, the noise present in the data. Recently introduced algorithms based on deep learning overwhelm the more traditional model-based approaches in performance, but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyze the trade-off between stability and accuracy of neural networks, when used to solve linear imaging inverse problems for not under-determined cases. Moreover, we propose different supervised and unsupervised solutions to increase the network stability and maintain a good accuracy, by means of regularization properties inherited from a model-based iterative scheme during the network training and pre-processing stabilizing operator in the neural networks. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed deep learning-based approaches to handle noise on the data.

Image denoisers have been shown to be powerful priors for solving inverse problems in imaging. In this work, we introduce a generalization of these methods that allows any image restoration network to be used as an implicit prior. The proposed method uses priors specified by deep neural networks pre-trained as general restoration operators. The method provides a principled approach for adapting state-of-the-art restoration models for other inverse problems. Our theoretical result analyzes its convergence to a stationary point of a global functional associated with the restoration operator. Numerical results show that the method using a super-resolution prior achieves state-of-the-art performance both quantitatively and qualitatively. Overall, this work offers a step forward for solving inverse problems by enabling the use of powerful pre-trained restoration models as priors.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

This paper describes a method for learning low-dimensional approximations of nonlinear dynamical systems, based on neural-network approximations of the underlying Koopman operator. Extended Dynamic Mode Decomposition (EDMD) provides a useful data-driven approximation of the Koopman operator for analyzing dynamical systems. This paper addresses a fundamental problem associated with EDMD: a trade-off between representational capacity of the dictionary and over-fitting due to insufficient data. A new neural network architecture combining an autoencoder with linear recurrent dynamics in the encoded state is used to learn a low-dimensional and highly informative Koopman-invariant subspace of observables. A method is also presented for balanced model reduction of over-specified EDMD systems in feature space. Nonlinear reconstruction using partially linear multi-kernel regression aims to improve reconstruction accuracy from the low-dimensional state when the data has complex but intrinsically low-dimensional structure. The techniques demonstrate the ability to identify Koopman eigenfunctions of the unforced Duffing equation, create accurate low-dimensional models of an unstable cylinder wake flow, and make short-time predictions of the chaotic Kuramoto-Sivashinsky equation.

Inverse problems aim to determine parameters from observations, a crucial task in engineering and science. Lately, generative models, especially diffusion models, have gained popularity in this area for their ability to produce realistic solutions and their good mathematical properties. Despite their success, an important drawback of diffusion models is their sensitivity to the choice of variance schedule, which controls the dynamics of the diffusion process. Fine-tuning this schedule for specific applications is crucial but time-costly and does not guarantee an optimal result. We propose a novel approach for learning the schedule as part of the training process. Our method supports probabilistic conditioning on data, provides high-quality solutions, and is flexible, proving able to adapt to different applications with minimum overhead. This approach is tested in two unrelated inverse problems: super-resolution microscopy and quantitative phase imaging, yielding comparable or superior results to previous methods and fine-tuned diffusion models. We conclude that fine-tuning the schedule by experimentation should be avoided because it can be learned during training in a stable way that yields better results.

Model order reduction has been extensively studied over the last two decades. Projection-based methods such as the Proper Orthogonal Decomposition and the Reduced Basis Method enjoy the important advantages of Galerkin methods in the derivation of the reduced problem, but are limited to linear data compression for which the reduced solution is sought as a linear combination of spatial modes. Nonlinear data compression must be used when the solution manifold is not embedded in a low-dimensional subspace. Early methods involve piecewise linear data compression, by constructing a dictionary of reduced-order models tailored to a partition of the solution manifold. In this work, we introduce the concept of optimal partition of the solution manifold in terms of normalized Kolmogorov widths, and prove that the optimal partitions can be found by means of a representative-based clustering algorithm using the sine dissimilarity measure on the solution manifold.

This paper introduces PDEformer, a neural solver for partial differential equations (PDEs) capable of simultaneously addressing various types of PDEs. We advocate representing the PDE in the form of a computational graph, facilitating the seamless integration of both symbolic and numerical information inherent in a PDE. A graph Transformer and an implicit neural representation (INR) are employed to generate mesh-free predicted solutions. Following pretraining on data exhibiting a certain level of diversity, our model achieves zero-shot accuracies on benchmark datasets that surpass those of adequately trained expert models. Additionally, PDEformer demonstrates promising results in the inverse problem of PDE coefficient recovery.

Computational sensing strategies often suffer from calibration errors in the physical implementation of their ideal sensing models. Such uncertainties are typically addressed by using multiple, accurately chosen training signals to recover the missing information on the sensing model, an approach that can be resource-consuming and cumbersome. Conversely, blind calibration does not employ any training signal, but corresponds to a bilinear inverse problem whose algorithmic solution is an open issue. We here address blind calibration as a non-convex problem for linear random sensing models, in which we aim to recover an unknown signal from its projections on sub-Gaussian random vectors, each subject to an unknown positive multiplicative factor (or gain). To solve this optimisation problem we resort to projected gradient descent starting from a suitable, carefully chosen initialisation point. An analysis of this algorithm allows us to show that it converges to the exact solution provided a sample complexity requirement is met, i.e., relating convergence to the amount of information collected during the sensing process. Interestingly, we show that this requirement grows linearly (up to log factors) in the number of unknowns of the problem. This sample complexity is found both in absence of prior information, as well as when subspace priors are available for both the signal and gains, allowing a further reduction of the number of observations required for our recovery guarantees to hold. Moreover, in the presence of noise we show how our descent algorithm yields a solution whose accuracy degrades gracefully with the amount of noise affecting the measurements. Finally, we present some numerical experiments in an imaging context, where our algorithm allows for a simple solution to blind calibration of the gains in a sensor array.

Diffusion inversion is the problem of taking an image and a text prompt that describes it and finding a noise latent that would generate the image. Most current inversion techniques operate by approximately solving an implicit equation and may converge slowly or yield poor reconstructed images. Here, we formulate the problem as finding the roots of an implicit equation and design a method to solve it efficiently. Our solution is based on Newton-Raphson (NR), a well-known technique in numerical analysis. A naive application of NR may be computationally infeasible and tends to converge to incorrect solutions. We describe an efficient regularized formulation that converges quickly to a solution that provides high-quality reconstructions. We also identify a source of inconsistency stemming from prompt conditioning during the inversion process, which significantly degrades the inversion quality. To address this, we introduce a prompt-aware adjustment of the encoding, effectively correcting this issue. Our solution, Regularized Newton-Raphson Inversion, inverts an image within 0.5 sec for latent consistency models, opening the door for interactive image editing. We further demonstrate improved results in image interpolation and generation of rare objects.

We obtain (small-parameter) well-posedness for the (space-time periodic) Phi^4 equation in the full subcritical regime in the context of regularity structures based on multi-indices. As opposed to Hairer's more extrinsic tree-based setting, due to the intrinsic description encoded by multi-indices, it is not possible to obtain a solution theory via the standard fixed-point argument. Instead, we develop a more intrinsic approach for existence using a variant of the continuity method from classical PDE theory based on a priori estimates for a new `robust' formulation of the equation. This formulation also allows us to obtain uniqueness of solutions and continuity of the solution map in the model norm even at the limit of vanishing regularisation scale. Since our proof relies on the structure of the nonlinearity in only a mild way, we expect the same ideas to be sufficient to treat a more general class of equations.

Solving the inverse problem is the key step in evaluating the capacity of a physical model to describe real phenomena. In medical image computing, it aligns with the classical theme of image-based model personalization. Traditionally, a solution to the problem is obtained by performing either sampling or variational inference based methods. Both approaches aim to identify a set of free physical model parameters that results in a simulation best matching an empirical observation. When applied to brain tumor modeling, one of the instances of image-based model personalization in medical image computing, the overarching drawback of the methods is the time complexity for finding such a set. In a clinical setting with limited time between imaging and diagnosis or even intervention, this time complexity may prove critical. As the history of quantitative science is the history of compression, we align in this paper with the historical tendency and propose a method compressing complex traditional strategies for solving an inverse problem into a simple database query task. We evaluated different ways of performing the database query task assessing the trade-off between accuracy and execution time. On the exemplary task of brain tumor growth modeling, we prove that the proposed method achieves one order speed-up compared to existing approaches for solving the inverse problem. The resulting compute time offers critical means for relying on more complex and, hence, realistic models, for integrating image preprocessing and inverse modeling even deeper, or for implementing the current model into a clinical workflow.

In subsurface imaging, learning the mapping from velocity maps to seismic waveforms (forward problem) and waveforms to velocity (inverse problem) is important for several applications. While traditional techniques for solving forward and inverse problems are computationally prohibitive, there is a growing interest in leveraging recent advances in deep learning to learn the mapping between velocity maps and seismic waveform images directly from data. Despite the variety of architectures explored in previous works, several open questions still remain unanswered such as the effect of latent space sizes, the importance of manifold learning, the complexity of translation models, and the value of jointly solving forward and inverse problems. We propose a unified framework to systematically characterize prior research in this area termed the Generalized Forward-Inverse (GFI) framework, building on the assumption of manifolds and latent space translations. We show that GFI encompasses previous works in deep learning for subsurface imaging, which can be viewed as specific instantiations of GFI. We also propose two new model architectures within the framework of GFI: Latent U-Net and Invertible X-Net, leveraging the power of U-Nets for domain translation and the ability of IU-Nets to simultaneously learn forward and inverse translations, respectively. We show that our proposed models achieve state-of-the-art (SOTA) performance for forward and inverse problems on a wide range of synthetic datasets, and also investigate their zero-shot effectiveness on two real-world-like datasets. Our code is available at https://github.com/KGML-lab/Generalized-Forward-Inverse-Framework-for-DL4SI

In this article, we consider a viscoelastic plate equation with a logarithmic nonlinearity in the presence of nonlinear frictional damping term. Using the the Faedo-Galerkin method we establish the global existence of the solution of the problem and we also prove few general decay rate results.

We propose in this work a novel iterative direct sampling method for imaging moving inhomogeneities in parabolic problems using boundary measurements. It can efficiently identify the locations and shapes of moving inhomogeneities when very limited data are available, even with only one pair of lateral Cauchy data, and enjoys remarkable numerical stability for noisy data and over an extended time horizon. The method is formulated in an abstract framework, and is applicable to linear and nonlinear parabolic problems, including linear, nonlinear, and mixed-type inhomogeneities. Numerical experiments across diverse scenarios show its effectiveness and robustness against the data noise.

Recent advances in the theory of Neural Operators (NOs) have enabled fast and accurate computation of the solutions to complex systems described by partial differential equations (PDEs). Despite their great success, current NO-based solutions face important challenges when dealing with spatio-temporal PDEs over long time scales. Specifically, the current theory of NOs does not present a systematic framework to perform data assimilation and efficiently correct the evolution of PDE solutions over time based on sparsely sampled noisy measurements. In this paper, we propose a learning-based state-space approach to compute the solution operators to infinite-dimensional semilinear PDEs. Exploiting the structure of semilinear PDEs and the theory of nonlinear observers in function spaces, we develop a flexible recursive method that allows for both prediction and data assimilation by combining prediction and correction operations. The proposed framework is capable of producing fast and accurate predictions over long time horizons, dealing with irregularly sampled noisy measurements to correct the solution, and benefits from the decoupling between the spatial and temporal dynamics of this class of PDEs. We show through experiments on the Kuramoto-Sivashinsky, Navier-Stokes and Korteweg-de Vries equations that the proposed model is robust to noise and can leverage arbitrary amounts of measurements to correct its prediction over a long time horizon with little computational overhead.

We study the bi-parameter local linearization of the one-dimensional nonlinear stochastic wave equation driven by a Gaussian noise, which is white in time and has a spatially homogeneous covariance structure of Riesz-kernel type. We establish that the second-order increments of the solution can be approximated by those of the corresponding linearized wave equation, modulated by the diffusion coefficient. These findings extend the previous results of Huang et al. HOO2024, which addressed the case of space-time white noise. As applications, we analyze the quadratic variation of the solution and construct a consistent estimator for the diffusion parameter.

In this paper we provide a new method to certify that a nearby polynomial system has a singular isolated root with a prescribed multiplicity structure. More precisely, given a polynomial system f =(f_1, ldots, f_N)in C[x_1, ldots, x_n]^N, we present a Newton iteration on an extended deflated system that locally converges, under regularity conditions, to a small deformation of f such that this deformed system has an exact singular root. The iteration simultaneously converges to the coordinates of the singular root and the coefficients of the so called inverse system that describes the multiplicity structure at the root. We use $alpha$-theory test to certify the quadratic convergence, and togive bounds on the size of the deformation and on the approximation error. The approach relies on an analysis of the punctual Hilbert scheme, for which we provide a new description. We show in particular that some of its strata can be rationally parametrized and exploit these parametrizations in the certification. We show in numerical experimentation how the approximate inverse system can be computed as a starting point of the Newton iterations and the fast numerical convergence to the singular root with its multiplicity structure, certified by our criteria.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

Removing optical and atmospheric blur from galaxy images significantly improves galaxy shape measurements for weak gravitational lensing and galaxy evolution studies. This ill-posed linear inverse problem is usually solved with deconvolution algorithms enhanced by regularisation priors or deep learning. We introduce a so-called "physics-informed deep learning" approach to the Point Spread Function (PSF) deconvolution problem in galaxy surveys. We apply algorithm unrolling and the Plug-and-Play technique to the Alternating Direction Method of Multipliers (ADMM), in which a neural network learns appropriate hyperparameters and denoising priors from simulated galaxy images. We characterise the time-performance trade-off of several methods for galaxies of differing brightness levels as well as our method's robustness to systematic PSF errors and network ablations. We show an improvement in reduced shear ellipticity error of 38.6% (SNR=20)/45.0% (SNR=200) compared to classic methods and 7.4% (SNR=20)/33.2% (SNR=200) compared to modern methods.

We investigate a variational method for ill-posed problems, named graphLa+Psi, which embeds a graph Laplacian operator in the regularization term. The novelty of this method lies in constructing the graph Laplacian based on a preliminary approximation of the solution, which is obtained using any existing reconstruction method Psi from the literature. As a result, the regularization term is both dependent on and adaptive to the observed data and noise. We demonstrate that graphLa+Psi is a regularization method and rigorously establish both its convergence and stability properties. We present selected numerical experiments in 2D computerized tomography, wherein we integrate the graphLa+Psi method with various reconstruction techniques Psi, including Filter Back Projection (graphLa+FBP), standard Tikhonov (graphLa+Tik), Total Variation (graphLa+TV), and a trained deep neural network (graphLa+Net). The graphLa+Psi approach significantly enhances the quality of the approximated solutions for each method Psi. Notably, graphLa+Net is outperforming, offering a robust and stable application of deep neural networks in solving inverse problems.

A burgeoning line of research leverages deep neural networks to approximate the solutions to high dimensional PDEs, opening lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most prior theoretical analyses have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as nonlinear elliptic variational PDEs, whose solutions minimize an Euler-Lagrange energy functional E(u) = int_Omega L(x, u(x), nabla u(x)) - f(x) u(x)dx. We show that if composing a function with Barron norm b with partial derivatives of L produces a function of Barron norm at most B_L b^p, the solution to the PDE can be epsilon-approximated in the L^2 sense by a function with Barron norm Oleft(left(dB_Lright)^{max{p log(1/ epsilon), p^{log(1/epsilon)}}}right). By a classical result due to Barron [1993], this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating p, epsilon, B_L as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

A new class of affine scaling matrices for the interior point Newton-type methods is considered to solve the nonlinear systems with simple bounds. We review the essential properties of a scaling matrix and consider several well-known scaling matrices proposed in the literature. We define a new scaling matrix that is the convex combination of these matrices. The proposed scaling matrix inherits those interesting properties of the individual matrices and satisfies additional desired requirements. The numerical experiments demonstrate the superiority of the new scaling matrix in solving several important test problems.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Learning physical simulations has been an essential and central aspect of many recent research efforts in machine learning, particularly for Navier-Stokes-based fluid mechanics. Classic numerical solvers have traditionally been computationally expensive and challenging to use in inverse problems, whereas Neural solvers aim to address both concerns through machine learning. We propose a general formulation for continuous convolutions using separable basis functions as a superset of existing methods and evaluate a large set of basis functions in the context of (a) a compressible 1D SPH simulation, (b) a weakly compressible 2D SPH simulation, and (c) an incompressible 2D SPH Simulation. We demonstrate that even and odd symmetries included in the basis functions are key aspects of stability and accuracy. Our broad evaluation shows that Fourier-based continuous convolutions outperform all other architectures regarding accuracy and generalization. Finally, using these Fourier-based networks, we show that prior inductive biases, such as window functions, are no longer necessary. An implementation of our approach, as well as complete datasets and solver implementations, is available at https://github.com/tum-pbs/SFBC.

Incorporating a deep generative model as the prior distribution in inverse problems has established substantial success in reconstructing images from corrupted observations. Notwithstanding, the existing optimization approaches use gradient descent largely without adapting to the non-convex nature of the problem and can be sensitive to initial values, impeding further performance improvement. In this paper, we propose an efficient amortized optimization scheme for inverse problems with a deep generative prior. Specifically, the optimization task with high degrees of difficulty is decomposed into optimizing a sequence of much easier ones. We provide a theoretical guarantee of the proposed algorithm and empirically validate it on different inverse problems. As a result, our approach outperforms baseline methods qualitatively and quantitatively by a large margin.

This study presents the development of a spatially adaptive weighting strategy for Total Variation regularization, aimed at addressing under-determined linear inverse problems. The method leverages the rapid computation of an accurate approximation of the true image (or its gradient magnitude) through a neural network. Our approach operates without requiring prior knowledge of the noise intensity in the data and avoids the iterative recomputation of weights. Additionally, the paper includes a theoretical analysis of the proposed method, establishing its validity as a regularization approach. This framework integrates advanced neural network capabilities within a regularization context, thereby making the results of the networks interpretable. The results are promising as they enable high-quality reconstructions from limited-view tomographic measurements.

We combine vision transformers with operator learning to solve diverse inverse problems described by partial differential equations (PDEs). Our approach, named ViTO, combines a U-Net based architecture with a vision transformer. We apply ViTO to solve inverse PDE problems of increasing complexity, namely for the wave equation, the Navier-Stokes equations and the Darcy equation. We focus on the more challenging case of super-resolution, where the input dataset for the inverse problem is at a significantly coarser resolution than the output. The results we obtain are comparable or exceed the leading operator network benchmarks in terms of accuracy. Furthermore, ViTO`s architecture has a small number of trainable parameters (less than 10% of the leading competitor), resulting in a performance speed-up of over 5x when averaged over the various test cases.

Various tasks in data science are modeled utilizing the variational regularization approach, where manually selecting regularization parameters presents a challenge. The difficulty gets exacerbated when employing regularizers involving a large number of hyperparameters. To overcome this challenge, bilevel learning can be employed to learn such parameters from data. However, neither exact function values nor exact gradients with respect to the hyperparameters are attainable, necessitating methods that only rely on inexact evaluation of such quantities. State-of-the-art inexact gradient-based methods a priori select a sequence of the required accuracies and cannot identify an appropriate step size since the Lipschitz constant of the hypergradient is unknown. In this work, we propose an algorithm with backtracking line search that only relies on inexact function evaluations and hypergradients and show convergence to a stationary point. Furthermore, the proposed algorithm determines the required accuracy dynamically rather than manually selected before running it. Our numerical experiments demonstrate the efficiency and feasibility of our approach for hyperparameter estimation on a range of relevant problems in imaging and data science such as total variation and field of experts denoising and multinomial logistic regression. Particularly, the results show that the algorithm is robust to its own hyperparameters such as the initial accuracies and step size.

Given ample experimental data from a system governed by differential equations, it is possible to use deep learning techniques to construct the underlying differential operators. In this work we perform symbolic discovery of differential operators in a situation where there is sparse experimental data. This small data regime in machine learning can be made tractable by providing our algorithms with prior information about the underlying dynamics. Physics Informed Neural Networks (PINNs) have been very successful in this regime (reconstructing entire ODE solutions using only a single point or entire PDE solutions with very few measurements of the initial condition). We modify the PINN approach by adding a neural network that learns a representation of unknown hidden terms in the differential equation. The algorithm yields both a surrogate solution to the differential equation and a black-box representation of the hidden terms. These hidden term neural networks can then be converted into symbolic equations using symbolic regression techniques like AI Feynman. In order to achieve convergence of these neural networks, we provide our algorithms with (noisy) measurements of both the initial condition as well as (synthetic) experimental data obtained at later times. We demonstrate strong performance of this approach even when provided with very few measurements of noisy data in both the ODE and PDE regime.

Most existing learning-based methods for solving imaging inverse problems can be roughly divided into two classes: iterative algorithms, such as plug-and-play and diffusion methods, that leverage pretrained denoisers, and unrolled architectures that are trained end-to-end for specific imaging problems. Iterative methods in the first class are computationally costly and often provide suboptimal reconstruction performance, whereas unrolled architectures are generally specific to a single inverse problem and require expensive training. In this work, we propose a novel non-iterative, lightweight architecture that incorporates knowledge about the forward operator (acquisition physics and noise parameters) without relying on unrolling. Our model is trained to solve a wide range of inverse problems beyond denoising, including deblurring, magnetic resonance imaging, computed tomography, inpainting, and super-resolution. The proposed model can be easily adapted to unseen inverse problems or datasets with a few fine-tuning steps (up to a few images) in a self-supervised way, without ground-truth references. Throughout a series of experiments, we demonstrate state-of-the-art performance from medical imaging to low-photon imaging and microscopy.

Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training data. We propose the Deep Generative Neural Operator (DGNO), a physics-aware framework that addresses these challenges by leveraging a deep, generative, probabilistic model in combination with a set of lower-dimensional, latent variables that simultaneously encode PDE-inputs and PDE-outputs. This formulation can make use of unlabeled data and significantly improves inverse problem-solving, particularly for discontinuous or discrete-valued input functions. DGNO enforces physics constraints without labeled data by incorporating as virtual observables, weak-form residuals based on compactly supported radial basis functions (CSRBFs). These relax regularity constraints and eliminate higher-order derivatives from the objective function. We also introduce MultiONet, a novel neural operator architecture, which is a more expressive generalization of the popular DeepONet that significantly enhances the approximating power of the proposed model. These innovations make DGNO particularly effective for challenging forward and inverse, PDE-based problems, such as those involving multi-phase media. Numerical experiments demonstrate that DGNO achieves higher accuracy across multiple benchmarks while exhibiting robustness to noise and strong generalization to out-of-distribution cases. Its adaptability, and the ability to handle sparse, noisy data while providing probabilistic estimates, make DGNO a powerful tool for scientific and engineering applications.

I examine some analytical properties of a nonlinear reaction-diffusion system that has been used to model the propagation of a wildfire. I establish global-in-time existence and uniqueness of bounded mild solutions to the Cauchy problem for this system given bounded initial data. In particular, this shows that the model does not allow for thermal blow-up. If the initial temperature and fuel density also satisfy certain integrability conditions, the L^2-norms of these global solutions are uniformly bounded in time. Additionally, I use a bootstrap argument to show that small initial temperatures give rise to solutions that decay to zero as time goes to infinity, proving the existence of initial states that do not develop into travelling combustion waves.

Typical quantitative MRI (qMRI) methods estimate parameter maps after image reconstructing, which is prone to biases and error propagation. We propose a Nonlinear Conjugate Gradient (NLCG) optimizer for model-based T2/T1 estimation, which incorporates U-Net regularization trained in a scan-specific manner. This end-to-end method directly estimates qMRI maps from undersampled k-space data using mono-exponential signal modeling with zero-shot scan-specific neural network regularization to enable high fidelity T1 and T2 mapping. T2 and T1 mapping results demonstrate the ability of the proposed NLCG-Net to improve estimation quality compared to subspace reconstruction at high accelerations.

Accelerated magnetic resonance (MR) imaging attempts to reduce acquisition time by collecting data below the Nyquist rate. As an ill-posed inverse problem, many plausible solutions exist, yet the majority of deep learning approaches generate only a single solution. We instead focus on sampling from the posterior distribution, which provides more comprehensive information for downstream inference tasks. To do this, we design a novel conditional normalizing flow (CNF) that infers the signal component in the measurement operator's nullspace, which is later combined with measured data to form complete images. Using fastMRI brain and knee data, we demonstrate fast inference and accuracy that surpasses recent posterior sampling techniques for MRI. Code is available at https://github.com/jwen307/mri_cnf/

Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent manifolds of arbitrary topology, we propose to learn a mixture model of variational autoencoders. Here, every encoder-decoder pair represents one chart of a manifold. We propose a loss function for maximum likelihood estimation of the model weights and choose an architecture that provides us the analytical expression of the charts and of their inverses. Once the manifold is learned, we use it for solving inverse problems by minimizing a data fidelity term restricted to the learned manifold. To solve the arising minimization problem we propose a Riemannian gradient descent algorithm on the learned manifold. We demonstrate the performance of our method for low-dimensional toy examples as well as for deblurring and electrical impedance tomography on certain image manifolds.

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation functions. We prove a universal approximation theorem for our proposed neural operator, showing that it can approximate any given nonlinear continuous operator. The proposed neural operators are also discretization-invariant, i.e., they share the same model parameters among different discretization of the underlying function spaces. Furthermore, we introduce four classes of efficient parameterization, viz., graph neural operators, multi-pole graph neural operators, low-rank neural operators, and Fourier neural operators. An important application for neural operators is learning surrogate maps for the solution operators of partial differential equations (PDEs). We consider standard PDEs such as the Burgers, Darcy subsurface flow, and the Navier-Stokes equations, and show that the proposed neural operators have superior performance compared to existing machine learning based methodologies, while being several orders of magnitude faster than conventional PDE solvers.

Neural networks are famously nonlinear. However, linearity is defined relative to a pair of vector spaces, f:XtoY. Is it possible to identify a pair of non-standard vector spaces for which a conventionally nonlinear function is, in fact, linear? This paper introduces a method that makes such vector spaces explicit by construction. We find that if we sandwich a linear operator A between two invertible neural networks, f(x)=g_y^{-1}(A g_x(x)), then the corresponding vector spaces X and Y are induced by newly defined addition and scaling actions derived from g_x and g_y. We term this kind of architecture a Linearizer. This framework makes the entire arsenal of linear algebra, including SVD, pseudo-inverse, orthogonal projection and more, applicable to nonlinear mappings. Furthermore, we show that the composition of two Linearizers that share a neural network is also a Linearizer. We leverage this property and demonstrate that training diffusion models using our architecture makes the hundreds of sampling steps collapse into a single step. We further utilize our framework to enforce idempotency (i.e. f(f(x))=f(x)) on networks leading to a globally projective generative model and to demonstrate modular style transfer.

We investigate a primal-dual (PD) method for the saddle point problem (SPP) that uses a linear approximation of the primal function instead of the standard proximal step, resulting in a linearized PD (LPD) method. For convex-strongly concave SPP, we observe that the LPD method has a suboptimal dependence on the Lipschitz constant of the primal function. To fix this issue, we combine features of Accelerated Gradient Descent with the LPD method resulting in a single-loop Accelerated Linearized Primal-Dual (ALPD) method. ALPD method achieves the optimal gradient complexity when the SPP has a semi-linear coupling function. We also present an inexact ALPD method for SPPs with a general nonlinear coupling function that maintains the optimal gradient evaluations of the primal parts and significantly improves the gradient evaluations of the coupling term compared to the ALPD method. We verify our findings with numerical experiments.

We study the behavior of deterministic methods for solving inverse problems in imaging. These methods are commonly designed to achieve two goals: (1) attaining high perceptual quality, and (2) generating reconstructions that are consistent with the measurements. We provide a rigorous proof that the better a predictor satisfies these two requirements, the larger its Lipschitz constant must be, regardless of the nature of the degradation involved. In particular, to approach perfect perceptual quality and perfect consistency, the Lipschitz constant of the model must grow to infinity. This implies that such methods are necessarily more susceptible to adversarial attacks. We demonstrate our theory on single image super-resolution algorithms, addressing both noisy and noiseless settings. We also show how this undesired behavior can be leveraged to explore the posterior distribution, thereby allowing the deterministic model to imitate stochastic methods.

This paper focuses on the development of a space-variant regularization model for solving an under-determined linear inverse problem. The case study is a medical image reconstruction from few-view tomographic noisy data. The primary objective of the proposed optimization model is to achieve a good balance between denoising and the preservation of fine details and edges, overcoming the performance of the popular and largely used Total Variation (TV) regularization through the application of appropriate pixel-dependent weights. The proposed strategy leverages the role of gradient approximations for the computation of the space-variant TV weights. For this reason, a convolutional neural network is designed, to approximate both the ground truth image and its gradient using an elastic loss function in its training. Additionally, the paper provides a theoretical analysis of the proposed model, showing the uniqueness of its solution, and illustrates a Chambolle-Pock algorithm tailored to address the specific problem at hand. This comprehensive framework integrates innovative regularization techniques with advanced neural network capabilities, demonstrating promising results in achieving high-quality reconstructions from low-sampled tomographic data.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

We propose a general framework for conditional sampling in PDE-based inverse problems, targeting the recovery of whole solutions from extremely sparse or noisy measurements. This is accomplished by a function-space diffusion model and plug-and-play guidance for conditioning. Our method first trains an unconditional discretization-agnostic denoising model using neural operator architectures. At inference, we refine the samples to satisfy sparse observation data via a gradient-based guidance mechanism. Through rigorous mathematical analysis, we extend Tweedie's formula to infinite-dimensional Hilbert spaces, providing the theoretical foundation for our posterior sampling approach. Our method (FunDPS) accurately captures posterior distributions in function spaces under minimal supervision and severe data scarcity. Across five PDE tasks with only 3% observation, our method achieves an average 32% accuracy improvement over state-of-the-art fixed-resolution diffusion baselines while reducing sampling steps by 4x. Furthermore, multi-resolution fine-tuning ensures strong cross-resolution generalizability. To the best of our knowledge, this is the first diffusion-based framework to operate independently of discretization, offering a practical and flexible solution for forward and inverse problems in the context of PDEs. Code is available at https://github.com/neuraloperator/FunDPS

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

Given sparse observations of buoy velocities, oceanographers are interested in reconstructing ocean currents away from the buoys and identifying divergences in a current vector field. As a first and modular step, we focus on the time-stationary case - for instance, by restricting to short time periods. Since we expect current velocity to be a continuous but highly non-linear function of spatial location, Gaussian processes (GPs) offer an attractive model. But we show that applying a GP with a standard stationary kernel directly to buoy data can struggle at both current reconstruction and divergence identification, due to some physically unrealistic prior assumptions. To better reflect known physical properties of currents, we propose to instead put a standard stationary kernel on the divergence and curl-free components of a vector field obtained through a Helmholtz decomposition. We show that, because this decomposition relates to the original vector field just via mixed partial derivatives, we can still perform inference given the original data with only a small constant multiple of additional computational expense. We illustrate the benefits of our method with theory and experiments on synthetic and real ocean data.

Diffusion models have achieved remarkable success in imaging inverse problems owing to their powerful generative capabilities. However, existing approaches typically rely on models trained for specific degradation types, limiting their generalizability to various degradation scenarios. To address this limitation, we propose a zero-shot framework capable of handling various imaging inverse problems without model retraining. We introduce a likelihood-guided noise refinement mechanism that derives a closed-form approximation of the likelihood score, simplifying score estimation and avoiding expensive gradient computations. This estimated score is subsequently utilized to refine the model-predicted noise, thereby better aligning the restoration process with the generative framework of diffusion models. In addition, we integrate the Denoising Diffusion Implicit Models (DDIM) sampling strategy to further improve inference efficiency. The proposed mechanism can be applied to both optimization-based and sampling-based schemes, providing an effective and flexible zero-shot solution for imaging inverse problems. Extensive experiments demonstrate that our method achieves superior performance across multiple inverse problems, particularly in compressive sensing, delivering high-quality reconstructions even at an extremely low sampling rate (5%).

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

Recently, diffusion models have been used to solve various inverse problems in an unsupervised manner with appropriate modifications to the sampling process. However, the current solvers, which recursively apply a reverse diffusion step followed by a projection-based measurement consistency step, often produce suboptimal results. By studying the generative sampling path, here we show that current solvers throw the sample path off the data manifold, and hence the error accumulates. To address this, we propose an additional correction term inspired by the manifold constraint, which can be used synergistically with the previous solvers to make the iterations close to the manifold. The proposed manifold constraint is straightforward to implement within a few lines of code, yet boosts the performance by a surprisingly large margin. With extensive experiments, we show that our method is superior to the previous methods both theoretically and empirically, producing promising results in many applications such as image inpainting, colorization, and sparse-view computed tomography. Code available https://github.com/HJ-harry/MCG_diffusion

Satellite optical images, upon their on-ground receipt, offer a distorted view of the observed scene. Their restoration, including denoising, deblurring, and sometimes super-resolution, is required before their exploitation. Moreover, quantifying the uncertainties related to this restoration helps to reduce the risks of misinterpreting the image content. Deep learning methods are now state-of-the-art for satellite image restoration. Among them, direct inversion methods train a specific network for each sensor, and generally provide a point estimation of the restored image without the associated uncertainties. Alternatively, deep regularization (DR) methods learn a deep prior on target images before plugging it, as the regularization term, into a model-based optimization scheme. This allows for restoring images from several sensors with a single network and possibly for estimating associated uncertainties. In this paper, we introduce VBLE-xz, a DR method that solves the inverse problem in the latent space of a variational compressive autoencoder (CAE). We adapt the regularization strength by modulating the bitrate of the trained CAE with a training-free approach. Then, VBLE-xz estimates relevant uncertainties jointly in the latent and in the image spaces by sampling an explicit posterior estimated within variational inference. This enables fast posterior sampling, unlike state-of-the-art DR methods that use Markov chains or diffusion-based approaches. We conduct a comprehensive set of experiments on very high-resolution simulated and real Pléiades images, asserting the performance, robustness and scalability of the proposed method. They demonstrate that VBLE-xz represents a compelling alternative to direct inversion methods when uncertainty quantification is required. The code associated to this paper is available in https://github.com/MaudBqrd/VBLExz.

In this paper, when the magnitude of the Mach number is strictly between some fixed small enough constant and 2, we can prove the linear and nonlinear ill-posedness of the Kelvin-Helmholtz problem for compressible ideal fluids. To our best knowledge, this is the first reslult that proves the nonlinear ill-posedness to the Kelvin-Helmholtz problem for the compressible Euler fluids.

Implicit Neural Representation (INR), leveraging a neural network to transform coordinate input into corresponding attributes, has recently driven significant advances in several vision-related domains. However, the performance of INR is heavily influenced by the choice of the nonlinear activation function used in its multilayer perceptron (MLP) architecture. Multiple nonlinearities have been investigated; yet, current INRs face limitations in capturing high-frequency components, diverse signal types, and handling inverse problems. We have identified that these problems can be greatly alleviated by introducing a paradigm shift in INRs. We find that an architecture with learnable activations in initial layers can represent fine details in the underlying signals. Specifically, we propose SL^{2}A-INR, a hybrid network for INR with a single-layer learnable activation function, prompting the effectiveness of traditional ReLU-based MLPs. Our method performs superior across diverse tasks, including image representation, 3D shape reconstructions, inpainting, single image super-resolution, CT reconstruction, and novel view synthesis. Through comprehensive experiments, SL^{2}A-INR sets new benchmarks in accuracy, quality, and convergence rates for INR.

This paper studies the role of over-parametrization in solving non-convex optimization problems. The focus is on the important class of low-rank matrix sensing, where we propose an infinite hierarchy of non-convex problems via the lifting technique and the Burer-Monteiro factorization. This contrasts with the existing over-parametrization technique where the search rank is limited by the dimension of the matrix and it does not allow a rich over-parametrization of an arbitrary degree. We show that although the spurious solutions of the problem remain stationary points through the hierarchy, they will be transformed into strict saddle points (under some technical conditions) and can be escaped via local search methods. This is the first result in the literature showing that over-parametrization creates a negative curvature for escaping spurious solutions. We also derive a bound on how much over-parametrization is requited to enable the elimination of spurious solutions.

Proximal operators are ubiquitous in inverse problems, commonly appearing as part of algorithmic strategies to regularize problems that are otherwise ill-posed. Modern deep learning models have been brought to bear for these tasks too, as in the framework of plug-and-play or deep unrolling, where they loosely resemble proximal operators. Yet, something essential is lost in employing these purely data-driven approaches: there is no guarantee that a general deep network represents the proximal operator of any function, nor is there any characterization of the function for which the network might provide some approximate proximal. This not only makes guaranteeing convergence of iterative schemes challenging but, more fundamentally, complicates the analysis of what has been learned by these networks about their training data. Herein we provide a framework to develop learned proximal networks (LPN), prove that they provide exact proximal operators for a data-driven nonconvex regularizer, and show how a new training strategy, dubbed proximal matching, provably promotes the recovery of the log-prior of the true data distribution. Such LPN provide general, unsupervised, expressive proximal operators that can be used for general inverse problems with convergence guarantees. We illustrate our results in a series of cases of increasing complexity, demonstrating that these models not only result in state-of-the-art performance, but provide a window into the resulting priors learned from data.

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

We describe and analyse Levenberg-Marquardt methods for solving systems of nonlinear equations. More specifically, we propose an adaptive formula for the Levenberg-Marquardt parameter and analyse the local convergence of the method under Hölder metric subregularity of the function defining the equation and Hölder continuity of its gradient mapping. Further, we analyse the local convergence of the method under the additional assumption that the Łojasiewicz gradient inequality holds. We finally report encouraging numerical results confirming the theoretical findings for the problem of computing moiety conserved steady states in biochemical reaction networks. This problem can be cast as finding a solution of a system of nonlinear equations, where the associated mapping satisfies the Łojasiewicz gradient inequality assumption.

Sampling from the posterior distribution poses a major computational challenge in solving inverse problems using latent diffusion models. Common methods rely on Tweedie's first-order moments, which are known to induce a quality-limiting bias. Existing second-order approximations are impractical due to prohibitive computational costs, making standard reverse diffusion processes intractable for posterior sampling. This paper introduces Second-order Tweedie sampler from Surrogate Loss (STSL), a novel sampler that offers efficiency comparable to first-order Tweedie with a tractable reverse process using second-order approximation. Our theoretical results reveal that the second-order approximation is lower bounded by our surrogate loss that only requires O(1) compute using the trace of the Hessian, and by the lower bound we derive a new drift term to make the reverse process tractable. Our method surpasses SoTA solvers PSLD and P2L, achieving 4X and 8X reduction in neural function evaluations, respectively, while notably enhancing sampling quality on FFHQ, ImageNet, and COCO benchmarks. In addition, we show STSL extends to text-guided image editing and addresses residual distortions present from corrupted images in leading text-guided image editing methods. To our best knowledge, this is the first work to offer an efficient second-order approximation in solving inverse problems using latent diffusion and editing real-world images with corruptions.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

In this paper, we propose to regularize ill-posed inverse problems using a deep hierarchical variational autoencoder (HVAE) as an image prior. The proposed method synthesizes the advantages of i) denoiser-based Plug \& Play approaches and ii) generative model based approaches to inverse problems. First, we exploit VAE properties to design an efficient algorithm that benefits from convergence guarantees of Plug-and-Play (PnP) methods. Second, our approach is not restricted to specialized datasets and the proposed PnP-HVAE model is able to solve image restoration problems on natural images of any size. Our experiments show that the proposed PnP-HVAE method is competitive with both SOTA denoiser-based PnP approaches, and other SOTA restoration methods based on generative models.

Solving ill-posed inverse problems requires careful formulation of prior beliefs over the signals of interest and an accurate description of their manifestation into noisy measurements. Handcrafted signal priors based on e.g. sparsity are increasingly replaced by data-driven deep generative models, and several groups have recently shown that state-of-the-art score-based diffusion models yield particularly strong performance and flexibility. In this paper, we show that the powerful paradigm of posterior sampling with diffusion models can be extended to include rich, structured, noise models. To that end, we propose a joint conditional reverse diffusion process with learned scores for the noise and signal-generating distribution. We demonstrate strong performance gains across various inverse problems with structured noise, outperforming competitive baselines that use normalizing flows and adversarial networks. This opens up new opportunities and relevant practical applications of diffusion modeling for inverse problems in the context of non-Gaussian measurement models.

Diffusion models (DMs) have proven to be effective in modeling high-dimensional distributions, leading to their widespread adoption for representing complex priors in Bayesian inverse problems (BIPs). However, current DM-based posterior sampling methods proposed for solving common BIPs rely on heuristic approximations to the generative process. To exploit the generative capability of DMs and avoid the usage of such approximations, we propose an ensemble-based algorithm that performs posterior sampling without the use of heuristic approximations. Our algorithm is motivated by existing works that combine DM-based methods with the sequential Monte Carlo (SMC) method. By examining how the prior evolves through the diffusion process encoded by the pre-trained score function, we derive a modified partial differential equation (PDE) governing the evolution of the corresponding posterior distribution. This PDE includes a modified diffusion term and a reweighting term, which can be simulated via stochastic weighted particle methods. Theoretically, we prove that the error between the true posterior distribution can be bounded in terms of the training error of the pre-trained score function and the number of particles in the ensemble. Empirically, we validate our algorithm on several inverse problems in imaging to show that our method gives more accurate reconstructions compared to existing DM-based methods.

Conditional normalizing flows can generate diverse image samples for solving inverse problems. Most normalizing flows for inverse problems in imaging employ the conditional affine coupling layer that can generate diverse images quickly. However, unintended severe artifacts are occasionally observed in the output of them. In this work, we address this critical issue by investigating the origins of these artifacts and proposing the conditions to avoid them. First of all, we empirically and theoretically reveal that these problems are caused by "exploding inverse" in the conditional affine coupling layer for certain out-of-distribution (OOD) conditional inputs. Then, we further validated that the probability of causing erroneous artifacts in pixels is highly correlated with a Mahalanobis distance-based OOD score for inverse problems in imaging. Lastly, based on our investigations, we propose a remark to avoid exploding inverse and then based on it, we suggest a simple remedy that substitutes the affine coupling layers with the modified rational quadratic spline coupling layers in normalizing flows, to encourage the robustness of generated image samples. Our experimental results demonstrated that our suggested methods effectively suppressed critical artifacts occurring in normalizing flows for super-resolution space generation and low-light image enhancement.

Flow matching is a recent state-of-the-art framework for generative modeling based on ordinary differential equations (ODEs). While closely related to diffusion models, it provides a more general perspective on generative modeling. Although inverse problem solving has been extensively explored using diffusion models, it has not been rigorously examined within the broader context of flow models. Therefore, here we extend the diffusion inverse solvers (DIS) - which perform posterior sampling by combining a denoising diffusion prior with an likelihood gradient - into the flow framework. Specifically, by driving the flow-version of Tweedie's formula, we decompose the flow ODE into two components: one for clean image estimation and the other for noise estimation. By integrating the likelihood gradient and stochastic noise into each component, respectively, we demonstrate that posterior sampling for inverse problem solving can be effectively achieved using flows. Our proposed solver, Flow-Driven Posterior Sampling (FlowDPS), can also be seamlessly integrated into a latent flow model with a transformer architecture. Across four linear inverse problems, we confirm that FlowDPS outperforms state-of-the-art alternatives, all without requiring additional training.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

We present the first framework to solve linear inverse problems leveraging pre-trained latent diffusion models. Previously proposed algorithms (such as DPS and DDRM) only apply to pixel-space diffusion models. We theoretically analyze our algorithm showing provable sample recovery in a linear model setting. The algorithmic insight obtained from our analysis extends to more general settings often considered in practice. Experimentally, we outperform previously proposed posterior sampling algorithms in a wide variety of problems including random inpainting, block inpainting, denoising, deblurring, destriping, and super-resolution.

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

With the rapid development of diffusion models and flow-based generative models, there has been a surge of interests in solving noisy linear inverse problems, e.g., super-resolution, deblurring, denoising, colorization, etc, with generative models. However, while remarkable reconstruction performances have been achieved, their inference time is typically too slow since most of them rely on the seminal diffusion posterior sampling (DPS) framework and thus to approximate the intractable likelihood score, time-consuming gradient calculation through back-propagation is needed. To address this issue, this paper provides a fast and effective solution by proposing a simple closed-form approximation to the likelihood score. For both diffusion and flow-based models, extensive experiments are conducted on various noisy linear inverse problems such as noisy super-resolution, denoising, deblurring, and colorization. In all these tasks, our method (namely DMPS) demonstrates highly competitive or even better reconstruction performances while being significantly faster than all the baseline methods.

We design a physics-aware auto-encoder to specifically reduce the dimensionality of solutions arising from convection-dominated nonlinear physical systems. Although existing nonlinear manifold learning methods seem to be compelling tools to reduce the dimensionality of data characterized by a large Kolmogorov n-width, they typically lack a straightforward mapping from the latent space to the high-dimensional physical space. Moreover, the realized latent variables are often hard to interpret. Therefore, many of these methods are often dismissed in the reduced order modeling of dynamical systems governed by the partial differential equations (PDEs). Accordingly, we propose an auto-encoder type nonlinear dimensionality reduction algorithm. The unsupervised learning problem trains a diffeomorphic spatio-temporal grid, that registers the output sequence of the PDEs on a non-uniform parameter/time-varying grid, such that the Kolmogorov n-width of the mapped data on the learned grid is minimized. We demonstrate the efficacy and interpretability of our approach to separate convection/advection from diffusion/scaling on various manufactured and physical systems.

This paper proposes a new two-step procedure for sparse-view tomographic image reconstruction. It is called RISING, since it combines an early-stopped Rapid Iterative Solver with a subsequent Iteration Network-based Gaining step. So far, regularized iterative methods have widely been used for X-ray computed tomography image reconstruction from low-sampled data, since they converge to a sparse solution in a suitable domain, as upheld by the Compressed Sensing theory. Unfortunately, their use is practically limited by their high computational cost which imposes to perform only a few iterations in the available time for clinical exams. Data-driven methods, using neural networks to post-process a coarse and noisy image obtained from geometrical algorithms, have been recently studied and appreciated for both their computational speed and accurate reconstructions. However, there is no evidence, neither theoretically nor numerically, that neural networks based algorithms solve the mathematical inverse problem modeling the tomographic reconstruction process. In our two-step approach, the first phase executes very few iterations of a regularized model-based algorithm whereas the second step completes the missing iterations by means of a neural network. The resulting hybrid deep-variational framework preserves the convergence properties of the iterative method and, at the same time, it exploits the computational speed and flexibility of a data-driven approach. Experiments performed on a simulated and a real data set confirm the numerical and visual accuracy of the reconstructed RISING images in short computational times.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

In this work we introduce a novel stochastic algorithm dubbed SNIPS, which draws samples from the posterior distribution of any linear inverse problem, where the observation is assumed to be contaminated by additive white Gaussian noise. Our solution incorporates ideas from Langevin dynamics and Newton's method, and exploits a pre-trained minimum mean squared error (MMSE) Gaussian denoiser. The proposed approach relies on an intricate derivation of the posterior score function that includes a singular value decomposition (SVD) of the degradation operator, in order to obtain a tractable iterative algorithm for the desired sampling. Due to its stochasticity, the algorithm can produce multiple high perceptual quality samples for the same noisy observation. We demonstrate the abilities of the proposed paradigm for image deblurring, super-resolution, and compressive sensing. We show that the samples produced are sharp, detailed and consistent with the given measurements, and their diversity exposes the inherent uncertainty in the inverse problem being solved.

We study the sparse phase retrieval problem, which seeks to recover a sparse signal from a limited set of magnitude-only measurements. In contrast to prevalent sparse phase retrieval algorithms that primarily use first-order methods, we propose an innovative second-order algorithm that employs a Newton-type method with hard thresholding. This algorithm overcomes the linear convergence limitations of first-order methods while preserving their hallmark per-iteration computational efficiency. We provide theoretical guarantees that our algorithm converges to the s-sparse ground truth signal x^{natural} in R^n (up to a global sign) at a quadratic convergence rate after at most O(log (Vertx^{natural} Vert /x_{min}^{natural})) iterations, using Omega(s^2log n) Gaussian random samples. Numerical experiments show that our algorithm achieves a significantly faster convergence rate than state-of-the-art methods.

Convex relaxations are a key component of training and certifying provably safe neural networks. However, despite substantial progress, a wide and poorly understood accuracy gap to standard networks remains, raising the question of whether this is due to fundamental limitations of convex relaxations. Initial work investigating this question focused on the simple and widely used IBP relaxation. It revealed that some univariate, convex, continuous piecewise linear (CPWL) functions cannot be encoded by any ReLU network such that its IBP-analysis is precise. To explore whether this limitation is shared by more advanced convex relaxations, we conduct the first in-depth study on the expressive power of ReLU networks across all commonly used convex relaxations. We show that: (i) more advanced relaxations allow a larger class of univariate functions to be expressed as precisely analyzable ReLU networks, (ii) more precise relaxations can allow exponentially larger solution spaces of ReLU networks encoding the same functions, and (iii) even using the most precise single-neuron relaxations, it is impossible to construct precisely analyzable ReLU networks that express multivariate, convex, monotone CPWL functions.

We analyze Newton's method with lazy Hessian updates for solving general possibly non-convex optimization problems. We propose to reuse a previously seen Hessian for several iterations while computing new gradients at each step of the method. This significantly reduces the overall arithmetical complexity of second-order optimization schemes. By using the cubic regularization technique, we establish fast global convergence of our method to a second-order stationary point, while the Hessian does not need to be updated each iteration. For convex problems, we justify global and local superlinear rates for lazy Newton steps with quadratic regularization, which is easier to compute. The optimal frequency for updating the Hessian is once every d iterations, where d is the dimension of the problem. This provably improves the total arithmetical complexity of second-order algorithms by a factor d.

Existing works have extensively studied adversarial examples, which are minimal perturbations that can mislead the output of deep neural networks (DNNs) while remaining imperceptible to humans. However, in this work, we reveal the existence of a harmless perturbation space, in which perturbations drawn from this space, regardless of their magnitudes, leave the network output unchanged when applied to inputs. Essentially, the harmless perturbation space emerges from the usage of non-injective functions (linear or non-linear layers) within DNNs, enabling multiple distinct inputs to be mapped to the same output. For linear layers with input dimensions exceeding output dimensions, any linear combination of the orthogonal bases of the nullspace of the parameter consistently yields no change in their output. For non-linear layers, the harmless perturbation space may expand, depending on the properties of the layers and input samples. Inspired by this property of DNNs, we solve for a family of general perturbation spaces that are redundant for the DNN's decision, and can be used to hide sensitive data and serve as a means of model identification. Our work highlights the distinctive robustness of DNNs (i.e., consistency under large magnitude perturbations) in contrast to adversarial examples (vulnerability for small imperceptible noises).

Despite the widespread practical success of deep learning methods, our theoretical understanding of the dynamics of learning in deep neural networks remains quite sparse. We attempt to bridge the gap between the theory and practice of deep learning by systematically analyzing learning dynamics for the restricted case of deep linear neural networks. Despite the linearity of their input-output map, such networks have nonlinear gradient descent dynamics on weights that change with the addition of each new hidden layer. We show that deep linear networks exhibit nonlinear learning phenomena similar to those seen in simulations of nonlinear networks, including long plateaus followed by rapid transitions to lower error solutions, and faster convergence from greedy unsupervised pretraining initial conditions than from random initial conditions. We provide an analytical description of these phenomena by finding new exact solutions to the nonlinear dynamics of deep learning. Our theoretical analysis also reveals the surprising finding that as the depth of a network approaches infinity, learning speed can nevertheless remain finite: for a special class of initial conditions on the weights, very deep networks incur only a finite, depth independent, delay in learning speed relative to shallow networks. We show that, under certain conditions on the training data, unsupervised pretraining can find this special class of initial conditions, while scaled random Gaussian initializations cannot. We further exhibit a new class of random orthogonal initial conditions on weights that, like unsupervised pre-training, enjoys depth independent learning times. We further show that these initial conditions also lead to faithful propagation of gradients even in deep nonlinear networks, as long as they operate in a special regime known as the edge of chaos.

We prove an inverse approximation theorem for the approximation of nonlinear sequence-to-sequence relationships using recurrent neural networks (RNNs). This is a so-called Bernstein-type result in approximation theory, which deduces properties of a target function under the assumption that it can be effectively approximated by a hypothesis space. In particular, we show that nonlinear sequence relationships that can be stably approximated by nonlinear RNNs must have an exponential decaying memory structure - a notion that can be made precise. This extends the previously identified curse of memory in linear RNNs into the general nonlinear setting, and quantifies the essential limitations of the RNN architecture for learning sequential relationships with long-term memory. Based on the analysis, we propose a principled reparameterization method to overcome the limitations. Our theoretical results are confirmed by numerical experiments. The code has been released in https://github.com/radarFudan/Curse-of-memory

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

This paper describes an efficient algorithm for solving noisy linear inverse problems using pretrained diffusion models. Extending the paradigm of denoising diffusion implicit models (DDIM), we propose constrained diffusion implicit models (CDIM) that modify the diffusion updates to enforce a constraint upon the final output. For noiseless inverse problems, CDIM exactly satisfies the constraints; in the noisy case, we generalize CDIM to satisfy an exact constraint on the residual distribution of the noise. Experiments across a variety of tasks and metrics show strong performance of CDIM, with analogous inference acceleration to unconstrained DDIM: 10 to 50 times faster than previous conditional diffusion methods. We demonstrate the versatility of our approach on many problems including super-resolution, denoising, inpainting, deblurring, and 3D point cloud reconstruction.

Biophysical modeling, particularly involving partial differential equations (PDEs), offers significant potential for tailoring disease treatment protocols to individual patients. However, the inverse problem-solving aspect of these models presents a substantial challenge, either due to the high computational requirements of model-based approaches or the limited robustness of deep learning (DL) methods. We propose a novel framework that leverages the unique strengths of both approaches in a synergistic manner. Our method incorporates a DL ensemble for initial parameter estimation, facilitating efficient downstream evolutionary sampling initialized with this DL-based prior. We showcase the effectiveness of integrating a rapid deep-learning algorithm with a high-precision evolution strategy in estimating brain tumor cell concentrations from magnetic resonance images. The DL-Prior plays a pivotal role, significantly constraining the effective sampling-parameter space. This reduction results in a fivefold convergence acceleration and a Dice-score of 95%

Diffusion model-based inverse problem solvers have shown impressive performance, but are limited in speed, mostly as they require reverse diffusion sampling starting from noise. Several recent works have tried to alleviate this problem by building a diffusion process, directly bridging the clean and the corrupted for specific inverse problems. In this paper, we first unify these existing works under the name Direct Diffusion Bridges (DDB), showing that while motivated by different theories, the resulting algorithms only differ in the choice of parameters. Then, we highlight a critical limitation of the current DDB framework, namely that it does not ensure data consistency. To address this problem, we propose a modified inference procedure that imposes data consistency without the need for fine-tuning. We term the resulting method data Consistent DDB (CDDB), which outperforms its inconsistent counterpart in terms of both perception and distortion metrics, thereby effectively pushing the Pareto-frontier toward the optimum. Our proposed method achieves state-of-the-art results on both evaluation criteria, showcasing its superiority over existing methods.

Models of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error. These model errors can lead to substantial differences between the numerical solutions of the model and the state of the system, particularly in those involving nonlinear, multi-scale phenomena. Thus, there is increasing interest in reducing model errors, particularly by leveraging the rapidly growing observational data to understand their physics and sources. Here, we introduce a framework named MEDIDA: Model Error Discovery with Interpretability and Data Assimilation. MEDIDA only requires a working numerical solver of the model and a small number of noise-free or noisy sporadic observations of the system. In MEDIDA, first the model error is estimated from differences between the observed states and model-predicted states (the latter are obtained from a number of one-time-step numerical integrations from the previous observed states). If observations are noisy, a data assimilation (DA) technique such as ensemble Kalman filter (EnKF) is employed to provide the analysis state of the system, which is then used to estimate the model error. Finally, an equation-discovery technique, here the relevance vector machine (RVM), a sparsity-promoting Bayesian method, is used to identify an interpretable, parsimonious, and closed-form representation of the model error. Using the chaotic Kuramoto-Sivashinsky (KS) system as the test case, we demonstrate the excellent performance of MEDIDA in discovering different types of structural/parametric model errors, representing different types of missing physics, using noise-free and noisy observations.

This paper studies the fitting of Hessian or its inverse with stochastic Hessian-vector products. A Hessian fitting criterion, which can be used to derive most of the commonly used methods, e.g., BFGS, Gaussian-Newton, AdaGrad, etc., is used for the analysis. Our studies reveal different convergence rates for different Hessian fitting methods, e.g., sublinear rates for gradient descent in the Euclidean space and a commonly used closed-form solution, linear rates for gradient descent on the manifold of symmetric positive definite (SPL) matrices and certain Lie groups. The Hessian fitting problem is further shown to be strongly convex under mild conditions on a specific yet general enough Lie group. To confirm our analysis, these methods are tested under different settings like noisy Hessian-vector products, time varying Hessians, and low precision arithmetic. These findings are useful for stochastic second order optimizations that rely on fast, robust and accurate Hessian estimations.

We propose a new method for solving imaging inverse problems using text-to-image latent diffusion models as general priors. Existing methods using latent diffusion models for inverse problems typically rely on simple null text prompts, which can lead to suboptimal performance. To address this limitation, we introduce a method for prompt tuning, which jointly optimizes the text embedding on-the-fly while running the reverse diffusion process. This allows us to generate images that are more faithful to the diffusion prior. In addition, we propose a method to keep the evolution of latent variables within the range space of the encoder, by projection. This helps to reduce image artifacts, a major problem when using latent diffusion models instead of pixel-based diffusion models. Our combined method, called P2L, outperforms both image- and latent-diffusion model-based inverse problem solvers on a variety of tasks, such as super-resolution, deblurring, and inpainting.

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and Navier-Stokes equation. The Fourier neural operator is the first ML-based method to successfully model turbulent flows with zero-shot super-resolution. It is up to three orders of magnitude faster compared to traditional PDE solvers. Additionally, it achieves superior accuracy compared to previous learning-based solvers under fixed resolution.

Initial value problems -- a system of ordinary differential equations and corresponding initial conditions -- can be used to describe many physical phenomena including those arise in classical mechanics. We have developed a novel approach to solve physics-based initial value problems using unsupervised machine learning. We propose a deep learning framework that models the dynamics of a variety of mechanical systems through neural networks. Our framework is flexible, allowing us to solve non-linear, coupled, and chaotic dynamical systems. We demonstrate the effectiveness of our approach on systems including a free particle, a particle in a gravitational field, a classical pendulum, and the H\'enon--Heiles system (a pair of coupled harmonic oscillators with a non-linear perturbation, used in celestial mechanics). Our results show that deep neural networks can successfully approximate solutions to these problems, producing trajectories which conserve physical properties such as energy and those with stationary action. We note that probabilistic activation functions, as defined in this paper, are required to learn any solutions of initial value problems in their strictest sense, and we introduce coupled neural networks to learn solutions of coupled systems.

Diffusion models have become a popular approach for image generation and reconstruction due to their numerous advantages. However, most diffusion-based inverse problem-solving methods only deal with 2D images, and even recently published 3D methods do not fully exploit the 3D distribution prior. To address this, we propose a novel approach using two perpendicular pre-trained 2D diffusion models to solve the 3D inverse problem. By modeling the 3D data distribution as a product of 2D distributions sliced in different directions, our method effectively addresses the curse of dimensionality. Our experimental results demonstrate that our method is highly effective for 3D medical image reconstruction tasks, including MRI Z-axis super-resolution, compressed sensing MRI, and sparse-view CT. Our method can generate high-quality voxel volumes suitable for medical applications.

Residual neural networks are state-of-the-art deep learning models. Their continuous-depth analog, neural ordinary differential equations (ODEs), are also widely used. Despite their success, the link between the discrete and continuous models still lacks a solid mathematical foundation. In this article, we take a step in this direction by establishing an implicit regularization of deep residual networks towards neural ODEs, for nonlinear networks trained with gradient flow. We prove that if the network is initialized as a discretization of a neural ODE, then such a discretization holds throughout training. Our results are valid for a finite training time, and also as the training time tends to infinity provided that the network satisfies a Polyak-Lojasiewicz condition. Importantly, this condition holds for a family of residual networks where the residuals are two-layer perceptrons with an overparameterization in width that is only linear, and implies the convergence of gradient flow to a global minimum. Numerical experiments illustrate our results.

Though Rectified Flows (ReFlows) with distillation offers a promising way for fast sampling, its fast inversion transforms images back to structured noise for recovery and following editing remains unsolved. This paper introduces FireFlow, a simple yet effective zero-shot approach that inherits the startling capacity of ReFlow-based models (such as FLUX) in generation while extending its capabilities to accurate inversion and editing in 8 steps. We first demonstrate that a carefully designed numerical solver is pivotal for ReFlow inversion, enabling accurate inversion and reconstruction with the precision of a second-order solver while maintaining the practical efficiency of a first-order Euler method. This solver achieves a 3times runtime speedup compared to state-of-the-art ReFlow inversion and editing techniques, while delivering smaller reconstruction errors and superior editing results in a training-free mode. The code is available at https://github.com/HolmesShuan/FireFlow{this URL}.

We develop regularity theory for critical points of variational integrals defined on Hessian spaces of functions on open, bounded subdomains of R^n, under compactly supported variations. The critical point solves a fourth order nonlinear equation in double divergence form. We show that for smooth convex functionals, a W^{2,infty} critical point with bounded Hessian is smooth provided that its Hessian has a small bounded mean oscillation (BMO). We deduce that the interior singular set of a critical point has Hausdorff dimension at most n-p_0, for some p_0 in (2,3). We state some applications of our results to variational problems in Lagrangian geometry. Finally, we use the Hamiltonian stationary equation to demonstrate the importance of our assumption on the a priori regularity of the critical point.

Denoising diffusion models (DDMs) have recently attracted increasing attention by showing impressive synthesis quality. DDMs are built on a diffusion process that pushes data to the noise distribution and the models learn to denoise. In this paper, we establish the interpretation of DDMs in terms of image restoration (IR). Integrating IR literature allows us to use an alternative objective and diverse forward processes, not confining to the diffusion process. By imposing prior knowledge on the loss function grounded on MAP-based estimation, we eliminate the need for the expensive sampling of DDMs. Also, we propose a multi-scale training, which improves the performance compared to the diffusion process, by taking advantage of the flexibility of the forward process. Experimental results demonstrate that our model improves the quality and efficiency of both training and inference. Furthermore, we show the applicability of our model to inverse problems. We believe that our framework paves the way for designing a new type of flexible general generative model.

We introduce a fully 3D, deep learning-based approach for the joint inversion of time-lapse surface gravity and seismic data for reconstructing subsurface density and velocity models. The target application of this proposed inversion approach is the prediction of subsurface CO2 plumes as a complementary tool for monitoring CO2 sequestration deployments. Our joint inversion technique outperforms deep learning-based gravity-only and seismic-only inversion models, achieving improved density and velocity reconstruction, accurate segmentation, and higher R-squared coefficients. These results indicate that deep learning-based joint inversion is an effective tool for CO_2 storage monitoring. Future work will focus on validating our approach with larger datasets, simulations with other geological storage sites, and ultimately field data.

We introduce a general framework for solving partial differential equations (PDEs) using generative diffusion models. In particular, we focus on the scenarios where we do not have the full knowledge of the scene necessary to apply classical solvers. Most existing forward or inverse PDE approaches perform poorly when the observations on the data or the underlying coefficients are incomplete, which is a common assumption for real-world measurements. In this work, we propose DiffusionPDE that can simultaneously fill in the missing information and solve a PDE by modeling the joint distribution of the solution and coefficient spaces. We show that the learned generative priors lead to a versatile framework for accurately solving a wide range of PDEs under partial observation, significantly outperforming the state-of-the-art methods for both forward and inverse directions.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Motivated by a wide variety of applications, ranging from stochastic optimization to dimension reduction through variable selection, the problem of estimating gradients accurately is of crucial importance in statistics and learning theory. We consider here the classic regression setup, where a real valued square integrable r.v. Y is to be predicted upon observing a (possibly high dimensional) random vector X by means of a predictive function f(X) as accurately as possible in the mean-squared sense and study a nearest-neighbour-based pointwise estimate of the gradient of the optimal predictive function, the regression function m(x)=E[Ymid X=x]. Under classic smoothness conditions combined with the assumption that the tails of Y-m(X) are sub-Gaussian, we prove nonasymptotic bounds improving upon those obtained for alternative estimation methods. Beyond the novel theoretical results established, several illustrative numerical experiments have been carried out. The latter provide strong empirical evidence that the estimation method proposed works very well for various statistical problems involving gradient estimation, namely dimensionality reduction, stochastic gradient descent optimization and quantifying disentanglement.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: "Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?" We answer this question in the affirmative by giving a particular construction of an Multi-Layer Perceptron (MLP) with linear activations and batch-normalization that provably has bounded gradients at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for certain non-linear activations.

We introduce a new class of spatially stochastic physics and data informed deep latent models for parametric partial differential equations (PDEs) which operate through scalable variational neural processes. We achieve this by assigning probability measures to the spatial domain, which allows us to treat collocation grids probabilistically as random variables to be marginalised out. Adapting this spatial statistics view, we solve forward and inverse problems for parametric PDEs in a way that leads to the construction of Gaussian process models of solution fields. The implementation of these random grids poses a unique set of challenges for inverse physics informed deep learning frameworks and we propose a new architecture called Grid Invariant Convolutional Networks (GICNets) to overcome these challenges. We further show how to incorporate noisy data in a principled manner into our physics informed model to improve predictions for problems where data may be available but whose measurement location does not coincide with any fixed mesh or grid. The proposed method is tested on a nonlinear Poisson problem, Burgers equation, and Navier-Stokes equations, and we provide extensive numerical comparisons. We demonstrate significant computational advantages over current physics informed neural learning methods for parametric PDEs while improving the predictive capabilities and flexibility of these models.

We present an open-source Python implementation of an idealized high-order pseudo-spectral solver for the one-dimensional nonlinear Schr\"odinger equation (NLSE). The solver combines Fourier spectral spatial discretization with an adaptive eighth-order Dormand-Prince time integration scheme to achieve machine-precision conservation of mass and near-perfect preservation of momentum and energy for smooth solutions. The implementation accurately reproduces fundamental NLSE phenomena including soliton collisions with analytically predicted phase shifts, Akhmediev breather dynamics, and the development of modulation instability from noisy initial conditions. Four canonical test cases validate the numerical scheme: single soliton propagation, two-soliton elastic collision, breather evolution, and noise-seeded modulation instability. The solver employs a 2/3 dealiasing rule with exponential filtering to prevent aliasing errors from the cubic nonlinearity. Statistical analysis using Shannon, R\'enyi, and Tsallis entropies quantifies the spatio-temporal complexity of solutions, while phase space representations reveal the underlying coherence structure. The implementation prioritizes code transparency and educational accessibility over computational performance, providing a valuable pedagogical tool for exploring nonlinear wave dynamics. Complete source code, documentation, and example configurations are freely available, enabling reproducible computational experiments across diverse physical contexts where the NLSE governs wave evolution, including nonlinear optics, Bose-Einstein condensates, and ocean surface waves.

Inverse Stefan problem arising in modeling of laser ablation of biomedical tissues is analyzed, where information on the coefficients, heat flux on the fixed boundary, and density of heat sources are missing and must be found along with the temperature and free boundary. Optimal control framework is employed, where the missing data and the free boundary are components of the control vector, and optimality criteria are based on the final moment measurement of the temperature and position of the free boundary. Discretization by finite differences is pursued, and convergence of the discrete optimal control problems to the original problem is proven.

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.