Plug-and-play diffusion priors (PnPDP) have emerged as a promising research direction for solving inverse problems. However, current studies primarily focus on natural image restoration, leaving the performance of these algorithms in scientific inverse problems largely unexplored. To address this gap, we introduce \textsc{InverseBench}, a framework that evaluates diffusion models across five distinct scientific inverse problems. These problems present unique structural challenges that differ from existing benchmarks, arising from critical scientific applications such as optical tomography, medical imaging, black hole imaging, seismology, and fluid dynamics. With \textsc{InverseBench}, we benchmark 14 inverse problem algorithms that use plug-and-play diffusion priors against strong, domain-specific baselines, offering valuable new insights into the strengths and weaknesses of existing algorithms. To facilitate further research and development, we open-source the codebase, along with datasets and pre-trained models, at [https://devzhk.github.io/InverseBench/](https://devzhk.github.io/InverseBench/).

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate samples by denoising. Despite their tremendous success, they are mostly formulated on finite-dimensional spaces, e.g., Euclidean, limiting their applications to many domains where the data has a functional form, such as in scientific computing and 3D geometric data analysis. This work introduces a mathematically rigorous framework called Denoising Diffusion Operators (DDOs) for training diffusion models in function space. In DDOs, the forward process perturbs input functions gradually using a Gaussian process. The generative process is formulated by a function-valued annealed Langevin dynamic. Our approach requires an appropriate notion of the score for the perturbed data distribution, which we obtain by generalizing denoising score matching to function spaces that can be infinite-dimensional. We show that the corresponding discretized algorithm generates accurate samples at a fixed cost independent of the data resolution. We theoretically and numerically verify the applicability of our approach on a set of function-valued problems, including generating solutions to the Navier-Stokes equation viewed as the push-forward distribution of forcings from a Gaussian Random Field (GRF), as well as volcano InSAR and MNIST-SDF.

Transformers, and the attention mechanism in particular, have become ubiquitous in machine learning. Their success in modeling nonlocal, long-range correlations has led to their widespread adoption in natural language processing, computer vision, and time series problems. Neural operators, which map spaces of functions into spaces of functions, are necessarily both nonlinear and nonlocal if they are universal; it is thus natural to ask whether the attention mechanism can be used in the design of neural operators. Motivated by this, we study transformers in the function space setting. We formulate attention as a map between infinite dimensional function spaces and prove that the attention mechanism as implemented in practice is a Monte Carlo or finite difference approximation of this operator. The function space formulation allows for the design of transformer neural operators, a class of architectures designed to learn mappings between function spaces. In this paper, we state and prove the first universal approximation result for transformer neural operators, using only a slight modification of the architecture implemented in practice. The prohibitive cost of applying the attention operator to functions defined on multi-dimensional domains leads to the need for more efficient attention-based architectures. For this reason we also introduce a function space generalization of the patching strategy from computer vision, and introduce a class of associated neural operators. Numerical results, on an array of operator learning problems, demonstrate the promise of our approaches to function space formulations of attention and their use in neural operators.

We propose integrating optimal transport (OT) into operator learning for partial differential equations (PDEs) on complex geometries. Classical geometric learning methods typically represent domains as meshes, graphs, or point clouds. Our approach generalizes discretized meshes to mesh density functions, formulating geometry embedding as an OT problem that maps these functions to a uniform density in a reference space. Compared to previous methods relying on interpolation or shared deformation, our OT-based method employs instance-dependent deformation, offering enhanced flexibility and effectiveness. For 3D simulations focused on surfaces, our OT-based neural operator embeds the surface geometry into a 2D parameterized latent space. By performing computations directly on this 2D representation of the surface manifold, it achieves significant computational efficiency gains compared to volumetric simulation. Experiments with Reynolds-averaged Navier-Stokes equations (RANS) on the ShapeNet-Car and DrivAerNet-Car datasets show that our method achieves better accuracy and also reduces computational expenses in terms of both time and memory usage compared to existing machine learning models. Additionally, our model demonstrates significantly improved accuracy on the FlowBench dataset, underscoring the benefits of employing instance-dependent deformation for datasets with highly variable geometries.

Using image models naively for solving inverse video problems often suffers from flickering, texture-sticking, and temporal inconsistency in generated videos. To tackle these problems, in this paper, we view frames as continuous functions in the 2D space, and videos as a sequence of continuous warping transformations between different frames. This perspective allows us to train function space diffusion models only on **images** and utilize them to solve temporally correlated inverse problems. The function space diffusion models need to be equivariant with respect to the underlying spatial transformations. To ensure temporal consistency, we introduce a simple post-hoc test-time guidance towards (self)-equivariant solutions. Our method allows us to deploy state-of-the-art latent diffusion models such as Stable Diffusion XL to solve video inverse problems. We demonstrate the effectiveness of our method for video inpainting and $8\times$ video super-resolution, outperforming existing techniques based on noise transformations. We provide generated video results in the following URL: https://giannisdaras.github.io/warped_diffusion.github.io/.

We propose the geometry-informed neural operator (GINO), a highly efficient approach for learning the solution operator of large-scale partial differential equations with varying geometries. GINO uses a signed distance function (SDF) representation of the input shape and neural operators based on graph and Fourier architectures to learn the solution operator. The graph neural operator handles irregular grids and transforms them into and from regular latent grids on which Fourier neural operator can be efficiently applied. We provide an efficient implementation of GINO using an optimized hashing approach, which allows efficient learning in a shared, compressed latent space with reduced computation and memory costs. GINO is discretization-invariant, meaning the trained model can be applied to arbitrary discretizations of the continuous domain and applies to any shape or resolution. To empirically validate the performance of our method on large-scale simulation, we generate the industry-standard aerodynamics dataset of 3D vehicle geometries with Reynolds numbers as high as five million. For this large-scale 3D fluid simulation, numerical methods are expensive to compute surface pressure. We successfully trained GINO to predict the pressure on car surfaces using only five hundred data points. The cost-accuracy experiments show a 26,000x speed-up compared to optimized GPU-based computational fluid dynamics (CFD) simulators on computing the drag coefficient. When tested on new combinations of geometries and boundary conditions (inlet velocities), GINO obtains a one-fourth reduction in error rate compared to deep neural network approaches.

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.

Chaotic systems are notoriously challenging to predict because of their sensitivity to perturbations and errors due to time stepping. Despite this unpredictable behavior, for many dissipative systems the statistics of the long term trajectories are governed by an invariant measure supported on a set, known as the global attractor; for many problems this set is finite dimensional, even if the state space is infinite dimensional. For Markovian systems, the statistical properties of long-term trajectories are uniquely determined by the solution operator that maps the evolution of the system over arbitrary positive time increments. In this work, we propose a machine learning framework to learn the underlying solution operator for dissipative chaotic systems, showing that the resulting learned operator accurately captures short-time trajectories and long-time statistical behavior. Using this framework, we are able to predict various statistics of the invariant measure for the turbulent Kolmogorov Flow dynamics with Reynolds numbers up to $5000$.

Fourier neural operators (FNOs) have recently been proposed as an effective framework for learning operators that map between infinite-dimensional spaces. We prove that FNOs are universal, in the sense that they can approximate any continuous operator to desired accuracy. Moreover, we suggest a mechanism by which FNOs can approximate operators associated with PDEs efficiently. Explicit error bounds are derived to show that the size of the FNO, approximating operators associated with a Darcy type elliptic PDE and with the incompressible Navier-Stokes equations of fluid dynamics, only increases sub (log)-linearly in terms of the reciprocal of the error. Thus, FNOs are shown to efficiently approximate operators arising in a large class of PDEs.

Gradient descent-based optimization methods underpin the parameter training of neural networks, and hence comprise a significant component in the impressive test results found in a number of applications. Introducing stochasticity is key to their success in practical problems, and there is some understanding of the role of stochastic gradient descent in this context. Momentum modifications of gradient descent such as Polyak's Heavy Ball method (HB) and Nesterov's method of accelerated gradients (NAG), are also widely adopted. In this work our focus is on understanding the role of momentum in the training of neural networks, concentrating on the common situation in which the momentum contribution is fixed at each step of the algorithm. To expose the ideas simply we work in the deterministic setting. Our approach is to derive continuous time approximations of the discrete algorithms; these continuous time approximations provide insights into the mechanisms at play within the discrete algorithms. We prove three such approximations. Firstly we show that standard implementations of fixed momentum methods approximate a time-rescaled gradient descent flow, asymptotically as the learning rate shrinks to zero; this result does not distinguish momentum methods from pure gradient descent, in the limit of vanishing learning rate. We then proceed to prove two results aimed at understanding the observed practical advantages of fixed momentum methods over gradient descent, when implemented in the non-asymptotic regime with fixed small, but non-zero, learning rate. We achieve this by proving approximations to continuous time limits in which the small but fixed learning rate appears as a parameter; this is known as the method of modified equations in the numerical analysis literature, recently rediscovered as the high resolution ODE approximation in the machine learning context. In our second result we show that the momentum method is approximated by a continuous time gradient flow, with an additional momentum-dependent second order time-derivative correction, proportional to the learning rate; this may be used to explain the stabilizing effect of momentum algorithms in their transient phase. Furthermore in a third result we show that the momentum methods admit an exponentially attractive invariant manifold on which the dynamics reduces, approximately, to a gradient flow with respect to a modified loss function, equal to the original loss function plus a small perturbation proportional to the learning rate; this small correction provides convexification of the loss function and encodes additional robustness present in momentum methods, beyond the transient phase.

One of the main challenges in using deep learning-based methods for simulating physical systems and solving partial differential equations (PDEs) is formulating physics-based data in the desired structure for neural networks. Graph neural networks (GNNs) have gained popularity in this area since graphs offer a natural way of modeling particle interactions and provide a clear way of discretizing the continuum models. However, the graphs constructed for approximating such tasks usually ignore long-range interactions due to unfavorable scaling of the computational complexity with respect to the number of nodes. The errors due to these approximations scale with the discretization of the system, thereby not allowing for generalization under mesh-refinement. Inspired by the classical multipole methods, we purpose a novel multi-level graph neural network framework that captures interaction at all ranges with only linear complexity. Our multi-level formulation is equivalent to recursively adding inducing points to the kernel matrix, unifying GNNs with multi-resolution matrix factorization of the kernel. Experiments confirm our multi-graph network learns discretization-invariant solution operators to PDEs and can be evaluated in linear time.