Daily Papers

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the algorithmic perspective, that is, the algorithms of GR that efficiently improve the performance. In this study, we first reveal that a specific finite-difference computation, composed of both gradient ascent and descent steps, reduces the computational cost of GR. Next, we show that the finite-difference computation also works better in the sense of generalization performance. We theoretically analyze a solvable model, a diagonal linear network, and clarify that GR has a desirable implicit bias to so-called rich regime and finite-difference computation strengthens this bias. Furthermore, finite-difference GR is closely related to some other algorithms based on iterative ascent and descent steps for exploring flat minima. In particular, we reveal that the flooding method can perform finite-difference GR in an implicit way. Thus, this work broadens our understanding of GR for both practice and theory.

A finite difference scheme is used to develop a numerical method to solve the flow of an unbounded viscoelastic fluid with zero to moderate inertia around a prolate spheroidal particle. The equations are written in prolate spheroidal coordinates, and the shape of the particle is exactly resolved as one of the coordinate surfaces representing the inner boundary of the computational domain. As the prolate spheroidal grid is naturally clustered near the particle surface, good resolution is obtained in the regions where the gradients of relevant flow variables are most significant. This coordinate system also allows large domain sizes with a reasonable number of mesh points to simulate unbounded fluid around a particle. Changing the aspect ratio of the inner computational boundary enables simulations of different particle shapes ranging from a sphere to a slender fiber. Numerical studies of the latter particle shape allow testing of slender body theories. The mass and momentum equations are solved with a Schur complement approach allowing us to solve the zero inertia case necessary to isolate the viscoelastic effects. The singularities associated with the coordinate system are overcome using L'Hopital's rule. A straightforward imposition of conditions representing a time-varying combination of linear flows on the outer boundary allows us to study various flows with the same computational domain geometry. {For the special but important case of zero fluid and particle inertia we obtain a novel formulation that satisfies the force- and torque-free constraint in an iteration-free manner.} The numerical method is demonstrated for various flows of Newtonian and viscoelastic fluids around spheres and spheroids (including those with large aspect ratio). Good agreement is demonstrated with existing theoretical and numerical results.

To facilitate the transformation of legacy finite difference implementations into the Devito environment, this study develops an integrated AI agent framework. Retrieval-Augmented Generation (RAG) and open-source Large Language Models are combined through multi-stage iterative workflows in the system's hybrid LangGraph architecture. The agent constructs an extensive Devito knowledge graph through document parsing, structure-aware segmentation, extraction of entity relationships, and Leiden-based community detection. GraphRAG optimisation enhances query performance across semantic communities that include seismic wave simulation, computational fluid dynamics, and performance tuning libraries. A reverse engineering component derives three-level query strategies for RAG retrieval through static analysis of Fortran source code. To deliver precise contextual information for language model guidance, the multi-stage retrieval pipeline performs parallel searching, concept expansion, community-scale retrieval, and semantic similarity analysis. Code synthesis is governed by Pydantic-based constraints to guarantee structured outputs and reliability. A comprehensive validation framework integrates conventional static analysis with the G-Eval approach, covering execution correctness, structural soundness, mathematical consistency, and API compliance. The overall agent workflow is implemented on the LangGraph framework and adopts concurrent processing to support quality-based iterative refinement and state-aware dynamic routing. The principal contribution lies in the incorporation of feedback mechanisms motivated by reinforcement learning, enabling a transition from static code translation toward dynamic and adaptive analytical behavior.

General full-wave electromagnetic solvers, such as those utilizing the finite-difference time-domain (FDTD) method, are computationally demanding for simulating practical GPR problems. We explore the performance of a near-real-time, forward modeling approach for GPR that is based on a machine learning (ML) architecture. To ease the process, we have developed a framework that is capable of generating these ML-based forward solvers automatically. The framework uses an innovative training method that combines a predictive dimensionality reduction technique and a large data set of modeled GPR responses from our FDTD simulation software, gprMax. The forward solver is parameterized for a specific GPR application, but the framework can be extended in a straightforward manner to different electromagnetic problems.

Region-of-Interest (ROI)-based image compression allocates bits unevenly according to the semantic importance of different regions. Such differentiated coding typically induces a sharp-peaked and heavy-tailed distribution. This distribution characteristic mathematically necessitates a probability model with adaptable shape parameters for accurate description. However, existing methods commonly use a Gaussian model to fit this distribution, resulting in a loss of coding performance. To systematically analyze the impact of this distribution on ROI coding, we develop a unified rate-distortion optimization theoretical paradigm. Building on this paradigm, we propose a novel Generalized Gaussian Model (GGM) to achieve flexible modeling of the latent variables distribution. To support stable optimization of GGM, we introduce effective differentiable functions and further propose a dynamic lower bound to alleviate train-test mismatch. Moreover, finite differences are introduced to solve the gradient computation after GGM fits the distribution. Experiments on COCO2017 demonstrate that our method achieves state-of-the-art in both ROI reconstruction and downstream tasks (e.g., Segmentation, Object Detection). Furthermore, compared to classical probability models, our GGM provides a more precise fit to feature distributions and achieves superior coding performance. The project page is at https://github.com/hukai-tju/ROIGGM.

Discovering the underlying behavior of complex systems is an important topic in many science and engineering disciplines. In this paper, we propose a novel neural network framework, finite difference neural networks (FDNet), to learn partial differential equations from data. Specifically, our proposed finite difference inspired network is designed to learn the underlying governing partial differential equations from trajectory data, and to iteratively estimate the future dynamical behavior using only a few trainable parameters. We illustrate the performance (predictive power) of our framework on the heat equation, with and without noise and/or forcing, and compare our results to the Forward Euler method. Moreover, we show the advantages of using a Hessian-Free Trust Region method to train the network.

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

We propose the Factorized Fourier Neural Operator (F-FNO), a learning-based approach for simulating partial differential equations (PDEs). Starting from a recently proposed Fourier representation of flow fields, the F-FNO bridges the performance gap between pure machine learning approaches to that of the best numerical or hybrid solvers. This is achieved with new representations - separable spectral layers and improved residual connections - and a combination of training strategies such as the Markov assumption, Gaussian noise, and cosine learning rate decay. On several challenging benchmark PDEs on regular grids, structured meshes, and point clouds, the F-FNO can scale to deeper networks and outperform both the FNO and the geo-FNO, reducing the error by 83% on the Navier-Stokes problem, 31% on the elasticity problem, 57% on the airfoil flow problem, and 60% on the plastic forging problem. Compared to the state-of-the-art pseudo-spectral method, the F-FNO can take a step size that is an order of magnitude larger in time and achieve an order of magnitude speedup to produce the same solution quality.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

We provide a new theoretical framework for the variable-step deferred correction (DC) methods based on the well-known BDF2 formula. By using the discrete orthogonal convolution kernels, some high-order BDF2-DC methods are proven to be stable on arbitrary time grids according to the recent definition of stability (SINUM, 60: 2253-2272). It significantly relaxes the existing step-ratio restrictions for the BDF2-DC methods (BIT, 62: 1789-1822). The associated sharp error estimates are established by taking the numerical effects of the starting approximations into account, and they suggest that the BDF2-DC methods have no aftereffect, that is, the lower-order starting scheme for the BDF2 scheme will not cause a loss in the accuracy of the high-order BDF2-DC methods. Extensive tests on the graded and random time meshes are presented to support the new theory.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

Deep learning surrogate models have shown promise in solving partial differential equations (PDEs). Among them, the Fourier neural operator (FNO) achieves good accuracy, and is significantly faster compared to numerical solvers, on a variety of PDEs, such as fluid flows. However, the FNO uses the Fast Fourier transform (FFT), which is limited to rectangular domains with uniform grids. In this work, we propose a new framework, viz., geo-FNO, to solve PDEs on arbitrary geometries. Geo-FNO learns to deform the input (physical) domain, which may be irregular, into a latent space with a uniform grid. The FNO model with the FFT is applied in the latent space. The resulting geo-FNO model has both the computation efficiency of FFT and the flexibility of handling arbitrary geometries. Our geo-FNO is also flexible in terms of its input formats, viz., point clouds, meshes, and design parameters are all valid inputs. We consider a variety of PDEs such as the Elasticity, Plasticity, Euler's, and Navier-Stokes equations, and both forward modeling and inverse design problems. Geo-FNO is 10^5 times faster than the standard numerical solvers and twice more accurate compared to direct interpolation on existing ML-based PDE solvers such as the standard FNO.

Despite their ubiquity throughout science and engineering, only a handful of partial differential equations (PDEs) have analytical, or closed-form solutions. This motivates a vast amount of classical work on numerical simulation of PDEs and more recently, a whirlwind of research into data-driven techniques leveraging machine learning (ML). A recent line of work indicates that a hybrid of classical numerical techniques and machine learning can offer significant improvements over either approach alone. In this work, we show that the choice of the numerical scheme is crucial when incorporating physics-based priors. We build upon Fourier-based spectral methods, which are known to be more efficient than other numerical schemes for simulating PDEs with smooth and periodic solutions. Specifically, we develop ML-augmented spectral solvers for three common PDEs of fluid dynamics. Our models are more accurate (2-4x) than standard spectral solvers at the same resolution but have longer overall runtimes (~2x), due to the additional runtime cost of the neural network component. We also demonstrate a handful of key design principles for combining machine learning and numerical methods for solving PDEs.

Discovering the underlying physical behavior of complex systems is a crucial, but less well-understood topic in many engineering disciplines. This study proposes a finite-difference inspired convolutional neural network framework to learn hidden partial differential equations from given data and iteratively estimate future dynamical behavior. The methodology designs the filter sizes such that they mimic the finite difference between the neighboring points. By learning the governing equation, the network predicts the future evolution of the solution by using only a few trainable parameters. In this paper, we provide numerical results to compare the efficiency of the second-order Trust-Region Conjugate Gradient (TRCG) method with the first-order ADAM optimizer.

We present an open-source Python library for simulating two-dimensional incompressible Kelvin-Helmholtz instabilities in stratified shear flows. The solver employs a fractional-step projection method with spectral Poisson solution via Fast Sine Transform, achieving second-order spatial accuracy. Implementation leverages NumPy, SciPy, and Numba JIT compilation for efficient computation. Four canonical test cases explore Reynolds numbers 1000--5000 and Richardson numbers 0.1--0.3: classical shear layer, double shear configuration, rotating flow, and forced turbulence. Statistical analysis using Shannon entropy and complexity indices reveals that double shear layers achieve 2.8times higher mixing rates than forced turbulence despite lower Reynolds numbers. The solver runs efficiently on standard desktop hardware, with 384times192 grid simulations completing in approximately 31 minutes. Results demonstrate that mixing efficiency depends on instability generation pathways rather than intensity measures alone, challenging Richardson number-based parameterizations and suggesting refinements for subgrid-scale representation in climate models.

We present a high-performance system for automatic differentiation (AD) of functions defined on triangle meshes that exploits the inherent sparsity and locality of mesh-based energy functions to achieve fast gradient and Hessian computation on the GPU. Our system is designed around per-element forward-mode differentiation, enabling all local computations to remain in GPU registers or shared memory. Unlike reverse-mode approaches that construct and traverse global computation graphs, our method performs differentiation on the fly, minimizing memory traffic and avoiding global synchronization. Our programming model allows users to define local energy terms while the system handles parallel evaluation, derivative computation, and sparse Hessian assembly. We benchmark our system on a range of applications--cloth simulation, surface parameterization, mesh smoothing, and spherical manifold optimization. We achieve a geometric mean speedup of 6.2x over optimized PyTorch implementations for second-order derivatives, and 2.76x speedup for Hessian-vector products. For first-order derivatives, our system is 6.38x, 2.89x, and 1.98x faster than Warp, JAX, and Dr.JIT, respectively, while remaining on par with hand-written derivatives.

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.

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new Spatiotemporal Fourier Neural Operator (SFNO) that learns maps between Bochner spaces, and a new learning framework to address these issues. This new paradigm leverages wisdom from traditional numerical PDE theory and techniques to refine the pipeline of commonly adopted end-to-end neural operator training and evaluations. Specifically, in the learning problems for the turbulent flow modeling by the Navier-Stokes Equations (NSE), the proposed architecture initiates the training with a few epochs for SFNO, concluding with the freezing of most model parameters. Then, the last linear spectral convolution layer is fine-tuned without the frequency truncation. The optimization uses a negative Sobolev norm for the first time as the loss in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is almost exact thanks to the Parseval identity. This design allows the neural operators to effectively tackle low-frequency errors while the relief of the de-aliasing filter addresses high-frequency errors. Numerical experiments on commonly used benchmarks for the 2D NSE demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers.

Every Cartesian three-dimensional PDE solver hides a structural secret that production CFD codes have used for half a century and that graduate-level textbooks rarely state plainly. The derivative matrices, the compact Padé line solves, the Galerkin mass inversions, the alternating-direction-implicit substeps, and even the fast Poisson and Helmholtz diagonalization transforms all factor along the coordinate axes and collapse into repeated one-dimensional banded kernels executed along the grid lines. The three-dimensional operator exists only on paper; it is never assembled, factored, or stored. This paper is the manual for that collapse. We derive the Kronecker-product algebra that makes it exact, carry it cleanly through central differences, compact schemes, tensor-product Galerkin, B-spline and isogeometric methods, collocation, ADI time stepping, and direct Poisson and Helmholtz solves, and bring into the open the three production tricks that turn the reduction into hardware-conscious floating-point throughput on real machines: the multi-right-hand-side reshape that exposes a sweep as one batched line kernel (a dense BLAS-3 GEMM when the line factor is dense or element-local, a banded or stencil kernel when it is not), the sum factorization that rescues high-order Galerkin from the O(p^{2d}) quadrature trap, and the pencil decomposition that keeps every direction contiguous across an MPI cluster. For fixed stencil width or fixed polynomial degree, the compute cost stays O(N) in the total number of unknowns N = N_x N_y N_z; the operator storage drops to O(N_x + N_y + N_z) up to bandwidth constants; direct separable Poisson and Helmholtz solvers add the expected transform cost; the line kernels are embarrassingly parallel. These facts are familiar to practitioners but rarely assembled in one place; this paper collects them and shows how to use them.

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, equation parameters, discretizations, etc., in 1D and 2D.

Partial Differential Equations are precise in modelling the physical, biological and graphical phenomena. However, the numerical methods suffer from the curse of dimensionality, high computation costs and domain-specific discretization. We aim to explore pros and cons of different PDE solvers, and apply them to specific scientific simulation problems, including forwarding solution, inverse problems and equations discovery. In particular, we extend the recent CNF (NeurIPS 2023) framework solver to multi-dependent-variable and non-linear settings, together with down-stream applications. The outcomes include implementation of selected methods, self-tuning techniques, evaluation on benchmark problems and a comprehensive survey of neural PDE solvers and scientific simulation applications.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

PDE-to-solver code generation aims to automatically synthesize executable numerical solvers from partial differential equation (PDE) specifications. This task requires not only understanding the mathematical structure of PDEs, but also selecting appropriate discretization schemes and solver configurations, and correctly implementing the resulting formulations in finite-element method (FEM) libraries. Existing code generation benchmarks mainly evaluate syntactic correctness, or success on predefined test cases. To our knowledge, there is currently no publicly available benchmark specifically for PDE-to-solver code generation, and general-purpose code benchmarks do not fully capture the unique challenges of numerical PDE solution, such as ensuring solver accuracy, efficiency, and compatibility with professional FEM libraries. We introduce PDEAgent-Bench, to the best of our knowledge, the first multi-metric, multi-library benchmark for PDE-to-solver code generation. PDEAgent-Bench contains 645 instances across 6 mathematical categories and 11 PDE families, with common FEM libraries for DOLFINx, Firedrake, and deal.II. Each instance provides an agent-facing problem specification, a reference solution on a prescribed evaluation grid, and case-specific accuracy and runtime targets. PDEAgent-Bench adopts a staged evaluation framework in which generated solvers must sequentially pass executability, numerical accuracy, and computational efficiency checks. Experiments with representative LLMs and code agents show that models can often produce runnable code, but their pass rate drops substantially once accuracy and efficiency requirements are enforced. These results indicate that current agents remain limited in producing numerically reliable and efficient PDE solvers, and that PDEAgent-Bench provides a reproducible testbed grounded in the practical requirements of numerical PDE solving.

We introduce Leap+Verify, a framework that applies speculative execution -- predicting future model weights and validating predictions before acceptance -- to accelerate neural network training. Inspired by speculative decoding in language model inference and by the Automatically Scalable Computation (ASC) architecture for program execution, Leap+Verify decomposes training into three dynamically detected regimes (chaotic, transition, stable) using activation-space cosine similarity as a real-time Lyapunov proxy signal. Within each regime, analytic weight predictors (momentum, linear, quadratic extrapolation) attempt to forecast model parameters K training steps ahead; predictions are accepted only when validated against a held-out loss criterion. We evaluate Leap+Verify on GPT-2 124M and Qwen 2.5-1.5B trained on WikiText-103 across five random seeds, sweeping prediction depth K in {5, 10, 25, 50, 75, 100}. Momentum-based prediction (Adam moment extrapolation) fails catastrophically at both scales, with predicted losses exceeding actuals by 100-10,000x -- a universal norm explosion in optimizer-state extrapolation. Finite-difference predictors (linear, quadratic) succeed where momentum fails: at 124M, they achieve 24% strict acceptance at K=5 in stable regimes; at 1.5B, they achieve 37% strict acceptance in transition regimes. The scale-dependent finding is in regime distribution: GPT-2 124M spends 34% of training in stable regime, while Qwen 1.5B spends 64% in chaotic regime and reaches stable in only 0-2 of 40 checkpoints. Larger models are more predictable when predictable, but less often predictable -- the practical bottleneck shifts from predictor accuracy to regime availability. Cross-seed results are highly consistent (less than 1% validation loss variance), and the three-regime framework produces identical phase boundaries (plus or minus 50 steps) across seeds.

In this work we develop a novel domain splitting strategy for the solution of partial differential equations. Focusing on a uniform discretization of the d-dimensional advection-diffusion equation, our proposal is a two-level algorithm that merges the solutions obtained from the discretization of the equation over highly anisotropic submeshes to compute an initial approximation of the fine solution. The algorithm then iteratively refines the initial guess by leveraging the structure of the residual. Performing costly calculations on anisotropic submeshes enable us to reduce the dimensionality of the problem by one, and the merging process, which involves the computation of solutions over disjoint domains, allows for parallel implementation.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

We study uncertainty quantification for partial differential equations subject to domain uncertainty. We parameterize the random domain using the model recently considered by Chernov and Le (2024) as well as Harbrecht, Schmidlin, and Schwab (2024) in which the input random field is assumed to belong to a Gevrey smoothness class. This approach has the advantage of being substantially more general than models which assume a particular parametric representation of the input random field such as a Karhunen-Loeve series expansion. We consider both the Poisson equation as well as the heat equation and design randomly shifted lattice quasi-Monte Carlo (QMC) cubature rules for the computation of the expected solution under domain uncertainty. We show that these QMC rules exhibit dimension-independent, essentially linear cubature convergence rates in this framework. In addition, we complete the error analysis by taking into account the approximation errors incurred by dimension truncation of the random input field and finite element discretization. Numerical experiments are presented to confirm the theoretical rates.

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

Computational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate modeling. However, the computational cost and memory demand required by CFD codes may become very high for flows of practical interest, such as in aerodynamic shape optimization. This expense is associated with the complexity of the fluid flow governing equations, which include non-linear partial derivative terms that are of difficult solution, leading to long computational times and limiting the number of hypotheses that can be tested during the process of iterative design. Therefore, we propose DeepCFD: a convolutional neural network (CNN) based model that efficiently approximates solutions for the problem of non-uniform steady laminar flows. The proposed model is able to learn complete solutions of the Navier-Stokes equations, for both velocity and pressure fields, directly from ground-truth data generated using a state-of-the-art CFD code. Using DeepCFD, we found a speedup of up to 3 orders of magnitude compared to the standard CFD approach at a cost of low error rates.

As an alternative to classical numerical solvers for partial differential equations (PDEs) subject to boundary value constraints, there has been a surge of interest in investigating neural networks that can solve such problems efficiently. In this work, we design a general solution operator for two different time-independent PDEs using graph neural networks (GNNs) and spectral graph convolutions. We train the networks on simulated data from a finite elements solver on a variety of shapes and inhomogeneities. In contrast to previous works, we focus on the ability of the trained operator to generalize to previously unseen scenarios. Specifically, we test generalization to meshes with different shapes and superposition of solutions for a different number of inhomogeneities. We find that training on a diverse dataset with lots of variation in the finite element meshes is a key ingredient for achieving good generalization results in all cases. With this, we believe that GNNs can be used to learn solution operators that generalize over a range of properties and produce solutions much faster than a generic solver. Our dataset, which we make publicly available, can be used and extended to verify the robustness of these models under varying conditions.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

Maxwell's equations, a system of linear partial differential equations (PDEs), describe the behavior of electric and magnetic fields in time and space and are essential for many important electromagnetic applications. Although numerical methods have been applied successfully in the past, the primary challenge in solving these equations arises from the frequency of electromagnetic fields, which depends on the shape and size of the objects to be resolved. Since the domain of influence for these equations is compactly supported, even a small perturbation in frequency necessitates a new discretization of Maxwell's equations, resulting in substantial computational costs. In this work, we investigate the potential of neural operators, particularly the Deep Operator Network (DeepONet) and its variants, as a surrogate model for Maxwell's equations. Existing DeepONet implementations are restricted to real-valued data in R^n, but since the time-harmonic Maxwell's equations yield solutions in the complex domain C^n, a specialized architecture is required to handle complex algebra. We propose a formulation of DeepONet for complex data, define the forward pass in the complex domain, and adopt a reparametrized version of DeepONet for more efficient training. We also propose a unified framework to combine a plurality of DeepONets, trained for multiple electromagnetic field components, to incorporate the boundary condition. We conduct computational experiments on a 3D metallic sphere without singularities and on a metallic almond-shaped target to demonstrate the effectiveness of the proposed method for problems involving singularity-prone solutions. As shown by computational experiments, our method significantly enhances the efficiency of predicting scattered fields from a spherical object at arbitrary high frequencies.

The analysis of the spectral features of a Toeplitz matrix-sequence left{T_{n}(f)right}_{ninmathbb N}, generated by a symbol fin L^1([-π,π]), real-valued almost everywhere (a.e.), has been provided in great detail in the last century, as well as the study of the conditioning, when f is nonnegative a.e. Here we consider a novel type of problem arising in the numerical approximation of distributed-order fractional differential equations (FDEs), where the matrices under consideration take the form \[ T_{n}=c_0T_{n}(f_0)+c_{1} h^h T_{n}(f_{1})+c_{2} h^{2h} T_{n}(f_{2})+\cdots+c_{n-1} h^{(n-1)h}T_{n}(f_{n-1}), \] c_0,c_{1},ldots, c_{n-1} in [c_*,c^*], c^*ge c_*>0, independent of n, h=1{n}, f_jsim g_j, g_j=|θ|^{2-jh}, j=0,ldots,n-1. Since the resulting generating function depends on n, the standard theory cannot be applied and the analysis has to be performed using new ideas. Few selected numerical experiments are presented, also in connection with matrices that come from distributed-order FDE problems, and the adherence with the theoretical analysis is discussed together with open questions and future investigations.

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.

Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets and standardized evaluation protocols. Although architectural innovations are abundant, fair assessment is further impeded by the lack of clear disentanglement between spatial, temporal and loss modules. In this paper, we introduce FD-Bench, the first fair, modular, comprehensive and reproducible benchmark for data-driven fluid simulation. FD-Bench systematically evaluates 85 baseline models across 10 representative flow scenarios under a unified experimental setup. It provides four key contributions: (1) a modular design enabling fair comparisons across spatial, temporal, and loss function modules; (2) the first systematic framework for direct comparison with traditional numerical solvers; (3) fine-grained generalization analysis across resolutions, initial conditions, and temporal windows; and (4) a user-friendly, extensible codebase to support future research. Through rigorous empirical studies, FD-Bench establishes the most comprehensive leaderboard to date, resolving long-standing issues in reproducibility and comparability, and laying a foundation for robust evaluation of future data-driven fluid models. The code is open-sourced at https://anonymous.4open.science/r/FD-Bench-15BC.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

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.

We introduce (U)NFV, a modular neural network architecture that generalizes classical finite volume (FV) methods for solving hyperbolic conservation laws. Hyperbolic partial differential equations (PDEs) are challenging to solve, particularly conservation laws whose physically relevant solutions contain shocks and discontinuities. FV methods are widely used for their mathematical properties: convergence to entropy solutions, flow conservation, or total variation diminishing, but often lack accuracy and flexibility in complex settings. Neural Finite Volume addresses these limitations by learning update rules over extended spatial and temporal stencils while preserving conservation structure. It supports both supervised training on solution data (NFV) and unsupervised training via weak-form residual loss (UNFV). Applied to first-order conservation laws, (U)NFV achieves up to 10x lower error than Godunov's method, outperforms ENO/WENO, and rivals discontinuous Galerkin solvers with far less complexity. On traffic modeling problems, both from PDEs and from experimental highway data, (U)NFV captures nonlinear wave dynamics with significantly higher fidelity and scalability than traditional FV approaches.

Two benchmark problems for linear radiation transport and derived from the literature are presented in detail and several quantities of interest are defined. High-resolution simulations are computed using standard, robust numerical methods and implemented using HPC resources. The goal of these simulations is to provide reference solutions for new discretization approaches, to aid in the development of multi-fidelity uncertainty quantification and optimization algorithms, to provide data for training surrogates models. The code used to perform the simulations and post-process the data is publicly available, as is the raw data that used to generate the results presented in the paper.

The scientific computation methods development in conjunction with artificial intelligence technologies remains a hot research topic. Finding a balance between lightweight and accurate computations is a solid foundation for this direction. The study presents a neural operator based on the dynamic mode decomposition algorithm (DMD), mapping functional spaces, which combines DMD and deep learning (DL) for spatiotemporal processes efficient modeling. Solving PDEs for various initial and boundary conditions requires significant computational resources. The method suggested automatically extracts key modes and system dynamics using them to construct predictions, reducing computational costs compared to traditional numerical methods. The approach has demonstrated its efficiency through comparative analysis of performance with closest analogues DeepONet and FNO in the heat equation, Laplaces equation, and Burgers equation solutions approximation, where it achieves high reconstruction accuracy.

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.

Neural surrogate solvers of partial differential equations (PDEs) promise dramatic speedups over numerical methods, especially in scenarios requiring many solves. However, current accuracy-based evaluations do not fully consider two central issues: (1) neural solvers incur substantial up-front costs for data generation, training, and tuning; and (2) classical solvers can also generate low-fidelity solutions at a sufficiently low simulation cost. To explicitly account for these realities and fully incorporate end-to-end costs, we propose an evaluation framework centered on breakeven complexity, a metric that counts the forward solves before a learned solver is cost-effective relative to an error-equivalent traditional solver. To evaluate this measure, we apply scaling laws to determine how much training budget to allocate to data generation and discuss how to achieve smooth error-matching in diverse settings. We evaluate the breakeven complexity of multiple neural PDE solvers on three PDEs on 2D periodic domains from APEBench and a novel benchmark of flows past multiple obstacles generated by the GPU-native PyFR code. Among other findings, our results suggest that neural PDE solvers become more effective as problems get harder in terms of cost, dimension, rollout, physics regime (e.g. higher Reynolds number), etc.

The objective of this study is to develop a fully compressible magnetohydrodynamic solver for fast simulations of the global dynamo of the Sun using unstructured grids and GPUs. Accurate modeling of the Sun's convective layers is vital to predicting the Sun's behavior, including the solar dynamo and sunspot cycles. Currently, there are many efficient codes capable of conducting these large simulations; however, many assume an anealastic density distribution. The anelastic assumption is capable of producing accurate results for low mach numbers; however, it fails in regions with a higher mach number and a fully compressible flow must be considered. To avoid these issues, Wang et al. [1] created a Compressible High-ORder Unstructured Spectral difference (CHORUS) code for simulating fluid dynamics inside stars and planets. CHORUS++ augmented the CHORUS code to adopt a higher degree of polynomials by using cubed-sphere meshing and transfinite mapping to perform simulations on unstructured grids [2]. Recently, CHORUS++ was further developed for parallel magnetohydrodynamic (MHD) solutions on GPUs at Clarkson University. In this study the solar benchmark problems presented by Chen et al. [2] are extended to unsteady solar dynamo problems, with two different density scale heights. The CHORUS-MHD code is further accelerated by multiple GPUs and used to successfully solve these solar dynamo benchmark problems. [1] Wang, J., Liang, C., and Miesch, M. S., "A Compressible High-Order Unstructured Spectral Difference Code for Stratified Convection in Rotating Spherical Shells," Journal of Computational Physics, Vol. 290, 2015, pp. 90-111. [2] Chen, K., Liang, C., and Wan, M., "Arbitrarily high-order accurate simulations of compressible rotationally constrained convection using a transfinite mapping on cubed-sphere grids," Physics of Fluids, Vol. 35, 2023, p. 086120.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce fast numerical operators that can learn approximate solutions to the whole system of partial differential equations (i.e., surrogate modeling). Although these neural networks may have lower accuracy than traditional numerical methods, they, once trained, are orders of magnitude faster at inference. Hence, one crucial feature is that these operators can generalize to unseen PDE parameters without expensive re-training.In this paper, we construct CFDBench, a benchmark tailored for evaluating the generalization ability of neural operators after training in computational fluid dynamics (CFD) problems. It features four classic CFD problems: lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. The data contains a total of 302K frames of velocity and pressure fields, involving 739 cases with different operating condition parameters, generated with numerical methods. We evaluate the effectiveness of popular neural operators including feed-forward networks, DeepONet, FNO, U-Net, etc. on CFDBnech by predicting flows with non-periodic boundary conditions, fluid properties, and flow domain shapes that are not seen during training. Appropriate modifications were made to apply popular deep neural networks to CFDBench and enable the accommodation of more changing inputs. Empirical results on CFDBench show many baseline models have errors as high as 300% in some problems, and severe error accumulation when performing autoregressive inference. CFDBench facilitates a more comprehensive comparison between different neural operators for CFD compared to existing benchmarks.

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.

Fourier Neural Operators (FNO) learn solution operators of partial differential equations by parameterizing global convolutions in the complex Fourier domain. For real-valued PDE solutions, the complex FFT carries representational redundancy through conjugate symmetry. We introduce the Hartley Neural Operator (HNO), the exact real-valued mirror of FNO: it replaces the FFT with the purely real Discrete Hartley Transform and learns a single real multiplier per retained spectral mode, with no complex arithmetic. Because the real Hartley spectrum is not halved by conjugate symmetry, HNO retains twice as many frequency corners as FNO but one real weight where FNO carries a complex pair, so the two operators are iso-parametric at equal width and differ only in spectral basis. Our central thesis is that the best basis is a property of the operator. Self-adjoint elliptic operators (Poisson, biharmonic) have real, symmetric Green's functions that the real Hartley multiplier diagonalizes exactly, and HNO is favored there. Time-dependent operators carry phase, from oscillation in the wave equation to transport in advection, Burgers, and Navier-Stokes, which a real diagonal multiplier cannot represent, so FNO is favored there, and increasingly so with the operator's phase content, leaving the phaseless heat equation as the borderline case. Training both operators identically and benchmarking across PDE classes, initial-condition families, and boundary conditions, we find an elliptic-versus-time-dependent split that is monotone in operator phase content and matches the Green's-function theory we develop. Rather than a universal winner, our findings give a predictive rule: match the spectral basis to the symmetry of the solution operator.

Neural PDE solvers are increasingly used as learned surrogates for families of partial differential equations, where the key machine learning challenge is not only interpolation on a fixed benchmark distribution but generalization under structured shifts in coefficients, boundary conditions, discretization, and rollout horizon. Yet evaluation is still often dominated by in-distribution test error, making robustness difficult to assess. We introduce a standardized stress-testing framework for neural PDE solvers under deployment-relevant shift. We instantiate it on three representative architectures -- Fourier Neural Operators (FNOs), a DeepONet-style model, and convolutional neural operators (CNOs) -- across five qualitatively different PDE families: dispersive, elliptic, multi-scale fluid, financial, and chaotic systems. Across 750 trained models, we measure robustness using baseline-normalized degradation factors together with spectral and rollout diagnostics. The resulting comparisons reveal that strong in-distribution accuracy does not reliably predict robustness, and that failure patterns depend jointly on architecture and PDE family. Our results provide a clearer basis for evaluating robustness claims in neural PDE solvers and suggest that function-space generalization under structured shift should be treated as a first-class evaluation target.

An implicit Euler finite-volume scheme for a nonlocal cross-diffusion system on the multidimensional torus is analyzed. The equations describe the dynamics of population species with repulsive or attractive interactions. The numerical scheme is based on a generalized Scharfetter-Gummel discretization of the nonlocal flux term. For merely integrable kernel functions, the scheme preserves the positivity, total mass, and entropy structure. The existence of a discrete solution and its convergence to a solution to the continuous problem, as the mesh size tends to zero, are shown. A key difficulty is the degeneracy of the generalized Bernoulli function in the Scharfetter-Gummel approximation. This issue is overcome by proving a uniform estimate for the discrete Fisher information, which requires both the Boltzmann and Rao entropy inequalities. Numerical simulations illustrate the features of the scheme in one and two space dimensions.

The numerical solution of implicit and stiff differential equations by implicit numerical integrators has been largely investigated and there exist many excellent efficient codes available in the scientific community, as Radau5 (based on a Runge-Kutta collocation method at Radau points) and Dassl, based on backward differentiation formulas, among the others. When solving fractional ordinary differential equations (ODEs), the derivative operator is replaced by a non-local one and the fractional ODE is reformulated as a Volterra integral equation, to which these codes cannot be directly applied. This article is a follow-up of the article by the authors (Guglielmi and Hairer, SISC, 2025) for differential equations with distributed delays. The main idea is to approximate the fractional kernel t^{α-1}/ Γ(α) (α>0) by a sum of exponential functions or by a sum of exponential functions multiplied by a monomial, and then to transform the fractional integral (of convolution type) into a set of ordinary differential equations. The augmented system is typically stiff and thus requires the use of an implicit method. It can have a very large dimension and requires a special treatment of the arising linear systems. The present work presents an algorithm for the construction of an approximation of the fractional kernel by a sum of exponential functions, and it shows how the arising linear systems in a stiff time integrator can be solved efficiently. It is explained how the code Radau5 can be used for solving fractional differential equations. Numerical experiments illustrate the accuracy and the efficiency of the proposed method. Driver examples are publicly available from the homepages of the authors.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

Recent advances in deep learning have inspired numerous works on data-driven solutions to partial differential equation (PDE) problems. These neural PDE solvers can often be much faster than their numerical counterparts; however, each presents its unique limitations and generally balances training cost, numerical accuracy, and ease of applicability to different problem setups. To address these limitations, we introduce several methods to apply latent diffusion models to physics simulation. Firstly, we introduce a mesh autoencoder to compress arbitrarily discretized PDE data, allowing for efficient diffusion training across various physics. Furthermore, we investigate full spatio-temporal solution generation to mitigate autoregressive error accumulation. Lastly, we investigate conditioning on initial physical quantities, as well as conditioning solely on a text prompt to introduce text2PDE generation. We show that language can be a compact, interpretable, and accurate modality for generating physics simulations, paving the way for more usable and accessible PDE solvers. Through experiments on both uniform and structured grids, we show that the proposed approach is competitive with current neural PDE solvers in both accuracy and efficiency, with promising scaling behavior up to sim3 billion parameters. By introducing a scalable, accurate, and usable physics simulator, we hope to bring neural PDE solvers closer to practical use.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

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}.

The reduced basis method is a model reduction technique yielding substantial savings of computational time when a solution to a parametrized equation has to be computed for many values of the parameter. Certification of the approximation is possible by means of an a posteriori error bound. Under appropriate assumptions, this error bound is computed with an algorithm of complexity independent of the size of the full problem. In practice, the evaluation of the error bound can become very sensitive to round-off errors. We propose herein an explanation of this fact. A first remedy has been proposed in [F. Casenave, Accurate a posteriori error evaluation in the reduced basis method. C. R. Math. Acad. Sci. Paris 350 (2012) 539--542.]. Herein, we improve this remedy by proposing a new approximation of the error bound using the Empirical Interpolation Method (EIM). This method achieves higher levels of accuracy and requires potentially less precomputations than the usual formula. A version of the EIM stabilized with respect to round-off errors is also derived. The method is illustrated on a simple one-dimensional diffusion problem and a three-dimensional acoustic scattering problem solved by a boundary element method.

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

Neural networks are one tool for approximating non-linear differential equations used in scientific computing tasks such as surrogate modeling, real-time predictions, and optimal control. PDE foundation models utilize neural networks to train approximations to multiple differential equations simultaneously and are thus a general purpose solver that can be adapted to downstream tasks. Current PDE foundation models focus on either learning general solution operators and/or the governing system of equations, and thus only handle numerical or symbolic modalities. However, real-world applications may require more flexible data modalities, e.g. text analysis or descriptive outputs. To address this gap, we propose a novel multimodal deep learning approach that leverages a transformer-based architecture to approximate solution operators for a wide variety of ODEs and PDEs. Our method integrates numerical inputs, such as equation parameters and initial conditions, with text descriptions of physical processes or system dynamics. This enables our model to handle settings where symbolic representations may be incomplete or unavailable. In addition to providing accurate numerical predictions, our approach generates interpretable scientific text descriptions, offering deeper insights into the underlying dynamics and solution properties. The numerical experiments show that our model provides accurate solutions for in-distribution data (with average relative error less than 3.3%) and out-of-distribution data (average relative error less than 7.8%) together with precise text descriptions (with correct descriptions generated 100% of times). In certain tests, the model is also shown to be capable of extrapolating solutions in time.

We introduce a general formulation for automatic differentiation through direct form filters, yielding a closed-form backpropagation that includes initial condition gradients. The result is a single expression that can represent both the filter and its gradients computation while supporting parallelism. C++/CUDA implementations in PyTorch achieve at least 1000x speedup over naive Python implementations and consistently run fastest on the GPU. For the low-order filters commonly used in practice, exact time-domain filtering with analytical gradients outperforms the frequency-domain method in terms of speed. The source code is available at https://github.com/yoyolicoris/philtorch.

We show that preconditioners constructed by random sampling can perform well without meeting the standard requirements of iterative methods. When applied to graph Laplacians, this leads to ultra-sparsifiers that in expectation behave as the nearly-optimal ones given by [Kolla-Makarychev-Saberi-Teng STOC`10]. Combining this with the recursive preconditioning framework by [Spielman-Teng STOC`04] and improved embedding algorithms, this leads to algorithms that solve symmetric diagonally dominant linear systems and electrical flow problems in expected time close to mlog^{1/2}n .

Neural fields have become widely used in various fields, from shape representation to neural rendering, and for solving partial differential equations (PDEs). With the advent of hybrid neural field representations like Instant NGP that leverage small MLPs and explicit representations, these models train quickly and can fit large scenes. Yet in many applications like rendering and simulation, hybrid neural fields can cause noticeable and unreasonable artifacts. This is because they do not yield accurate spatial derivatives needed for these downstream applications. In this work, we propose two ways to circumvent these challenges. Our first approach is a post hoc operator that uses local polynomial fitting to obtain more accurate derivatives from pre-trained hybrid neural fields. Additionally, we also propose a self-supervised fine-tuning approach that refines the hybrid neural field to yield accurate derivatives directly while preserving the initial signal. We show applications of our method to rendering, collision simulation, and solving PDEs. We observe that using our approach yields more accurate derivatives, reducing artifacts and leading to more accurate simulations in downstream applications.

Numerical simulation of non-linear partial differential equations plays a crucial role in modeling physical science and engineering phenomena, such as weather, climate, and aerodynamics. Recent Machine Learning (ML) models trained on low-resolution spatio-temporal signals have shown new promises in capturing important dynamics in high-resolution signals, under the condition that the models can effectively recover the missing details. However, this study shows that significant information is often lost in the low-resolution down-sampled features. To address such issues, we propose a new approach, namely Temporal Stencil Modeling (TSM), which combines the strengths of advanced time-series sequence modeling (with the HiPPO features) and state-of-the-art neural PDE solvers (with learnable stencil modeling). TSM aims to recover the lost information from the PDE trajectories and can be regarded as a temporal generalization of classic finite volume methods such as WENO. Our experimental results show that TSM achieves the new state-of-the-art simulation accuracy for 2-D incompressible Navier-Stokes turbulent flows: it significantly outperforms the previously reported best results by 19.9% in terms of the highly-correlated duration time and reduces the inference latency into 80%. We also show a strong generalization ability of the proposed method to various out-of-distribution turbulent flow settings. Our code is available at "https://github.com/Edward-Sun/TSM-PDE".

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

We consider a family of linear systems A_mu alpha=C with system matrix A_mu depending on a parameter mu and for simplicity parameter-independent right-hand side C. These linear systems typically result from the finite-dimensional approximation of a parameter-dependent boundary-value problem. We derive a procedure based on the Empirical Interpolation Method to obtain a separated representation of the system matrix in the form A_muapproxsum_{m}beta_m(mu)A_{mu_m} for some selected values of the parameter. Such a separated representation is in particular useful in the Reduced Basis Method. The procedure is called nonintrusive since it only requires to access the matrices A_{mu_m}. As such, it offers a crucial advantage over existing approaches that instead derive separated representations requiring to enter the code at the level of assembly. Numerical examples illustrate the performance of our new procedure on a simple one-dimensional boundary-value problem and on three-dimensional acoustic scattering problems solved by a boundary element method.

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.

Advancement in finite element methods have become essential in various disciplines, and in particular for Computational Fluid Dynamics (CFD), driving research efforts for improved precision and efficiency. While Convolutional Neural Networks (CNNs) have found success in CFD by mapping meshes into images, recent attention has turned to leveraging Graph Neural Networks (GNNs) for direct mesh processing. This paper introduces a novel model merging Self-Attention with Message Passing in GNNs, achieving a 15\% reduction in RMSE on the well known flow past a cylinder benchmark. Furthermore, a dynamic mesh pruning technique based on Self-Attention is proposed, that leads to a robust GNN-based multigrid approach, also reducing RMSE by 15\%. Additionally, a new self-supervised training method based on BERT is presented, resulting in a 25\% RMSE reduction. The paper includes an ablation study and outperforms state-of-the-art models on several challenging datasets, promising advancements similar to those recently achieved in natural language and image processing. Finally, the paper introduces a dataset with meshes larger than existing ones by at least an order of magnitude. Code and Datasets will be released at https://github.com/DonsetPG/multigrid-gnn.

The singular value decomposition (SVD) is a powerful tool in modern numerical linear algebra, which underpins computational methods such as principal component analysis (PCA), low-rank approximations, and randomized algorithms. Many practical scenarios require solving numerous small SVD problems, a regime generally referred to as "batch SVD". Existing programming models can handle this efficiently on parallel CPU architectures, but high-performance solutions for GPUs remain immature. A GPU-oriented batch SVD solver is introduced. This solver exploits the one-sided Jacobi algorithm to exploit fine-grained parallelism, and a number of algorithmic and design optimizations achieve unmatched performance. Starting from a baseline solver, a sequence of optimizations is applied to obtain incremental performance gains. Numerical experiments show that the new solver is robust across problems with different numerical properties, matrix shapes, and arithmetic precisions. Performance benchmarks on both NVIDIA and AMD systems show significant performance speedups over vendor solutions as well as existing open-source solvers.

Although deep models have been widely explored in solving partial differential equations (PDEs), previous works are primarily limited to data only with up to tens of thousands of mesh points, far from the million-point scale required by industrial simulations that involve complex geometries. In the spirit of advancing neural PDE solvers to real industrial applications, we present Transolver++, a highly parallel and efficient neural solver that can accurately solve PDEs on million-scale geometries. Building upon previous advancements in solving PDEs by learning physical states via Transolver, Transolver++ is further equipped with an extremely optimized parallelism framework and a local adaptive mechanism to efficiently capture eidetic physical states from massive mesh points, successfully tackling the thorny challenges in computation and physics learning when scaling up input mesh size. Transolver++ increases the single-GPU input capacity to million-scale points for the first time and is capable of continuously scaling input size in linear complexity by increasing GPUs. Experimentally, Transolver++ yields 13% relative promotion across six standard PDE benchmarks and achieves over 20% performance gain in million-scale high-fidelity industrial simulations, whose sizes are 100times larger than previous benchmarks, covering car and 3D aircraft designs.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). Leveraging advanced inference-time algorithms and scaling strategies, CodePDE unlocks critical capacities of LLM for PDE solving: reasoning, debugging, selfrefinement, and test-time scaling -- all without task-specific tuning. CodePDE achieves superhuman performance across a range of representative PDE problems. We also present a systematic empirical analysis of LLM generated solvers, analyzing their accuracy, efficiency, and numerical scheme choices. Our findings highlight the promise and the current limitations of LLMs in PDE solving, offering a new perspective on solver design and opportunities for future model development. Our code is available at https://github.com/LithiumDA/CodePDE.

We introduce rd-spiral, an open-source Python library for simulating 2D reaction-diffusion systems using pseudo-spectral methods. The framework combines FFT-based spatial discretization with adaptive Dormand-Prince time integration, achieving exponential convergence while maintaining pedagogical clarity. We analyze three dynamical regimes: stable spirals, spatiotemporal chaos, and pattern decay, revealing extreme non-Gaussian statistics (kurtosis >96) in stable states. Information-theoretic metrics show 10.7% reduction in activator-inhibitor coupling during turbulence versus 6.5% in stable regimes. The solver handles stiffness ratios >6:1 with features including automated equilibrium classification and checkpointing. Effect sizes (delta=0.37--0.78) distinguish regimes, with asymmetric field sensitivities to perturbations. By balancing computational rigor with educational transparency, rd-spiral bridges theoretical and practical nonlinear dynamics.

Efficiently solving Poisson equations on complex, irregular domains remains a fundamental challenge in scientific computing, as classical iterative solvers often suffer from prohibitive runtime due to ill-conditioned systems. While neural operators offer a fast alternative, they typically rely on large-scale labeled datasets or struggle with unstable training dynamics when using physics-informed residual losses. We propose NPSolver, a neural Poisson solver trained without solution labels via iterative physics supervision. Instead of relying on fully converged numerical solutions or raw PDE residuals, NPSolver utilizes a small number of preconditioned conjugate gradient (PCG) steps to refine its own predictions, providing a more stable and well-scaled training signal. Theoretical analysis confirms that this iterative supervision serves as a well-conditioned error proxy and that a stop-gradient design is essential for optimization stability. To better capture boundary-driven features under mixed boundary conditions, we further introduce the Boundary-Aware Transolver (BA-Transolver) architecture that explicitly separates interior and boundary tokenization. Extensive evaluations on 2D and 3D irregular geometries demonstrate that NPSolver outperforms both physics-informed and data-driven baselines. Furthermore, a downstream thermal control task highlights the model's capability for conducting efficient and reliable gradient-based boundary control. We will release our codes and data at https://github.com/intell-sci-comput/NPSolver.

This paper presents a comprehensive study on the unified module for accelerating stable-diffusion processes, specifically focusing on the lcm-lora module. Stable-diffusion processes play a crucial role in various scientific and engineering domains, and their acceleration is of paramount importance for efficient computational performance. The standard iterative procedures for solving fixed-source discrete ordinates problems often exhibit slow convergence, particularly in optically thick scenarios. To address this challenge, unconditionally stable diffusion-acceleration methods have been developed, aiming to enhance the computational efficiency of transport equations and discrete ordinates problems. This study delves into the theoretical foundations and numerical results of unconditionally stable diffusion synthetic acceleration methods, providing insights into their stability and performance for model discrete ordinates problems. Furthermore, the paper explores recent advancements in diffusion model acceleration, including on device acceleration of large diffusion models via gpu aware optimizations, highlighting the potential for significantly improved inference latency. The results and analyses in this study provide important insights into stable diffusion processes and have important ramifications for the creation and application of acceleration methods specifically, the lcm-lora module in a variety of computing environments.

Machine learning-based modeling of physical systems has experienced increased interest in recent years. Despite some impressive progress, there is still a lack of benchmarks for Scientific ML that are easy to use but still challenging and representative of a wide range of problems. We introduce PDEBench, a benchmark suite of time-dependent simulation tasks based on Partial Differential Equations (PDEs). PDEBench comprises both code and data to benchmark the performance of novel machine learning models against both classical numerical simulations and machine learning baselines. Our proposed set of benchmark problems contribute the following unique features: (1) A much wider range of PDEs compared to existing benchmarks, ranging from relatively common examples to more realistic and difficult problems; (2) much larger ready-to-use datasets compared to prior work, comprising multiple simulation runs across a larger number of initial and boundary conditions and PDE parameters; (3) more extensible source codes with user-friendly APIs for data generation and baseline results with popular machine learning models (FNO, U-Net, PINN, Gradient-Based Inverse Method). PDEBench allows researchers to extend the benchmark freely for their own purposes using a standardized API and to compare the performance of new models to existing baseline methods. We also propose new evaluation metrics with the aim to provide a more holistic understanding of learning methods in the context of Scientific ML. With those metrics we identify tasks which are challenging for recent ML methods and propose these tasks as future challenges for the community. The code is available at https://github.com/pdebench/PDEBench.

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.

Acquisition of large datasets for three-dimensional (3D) partial differential equations are usually very expensive. Physics-informed neural operator (PINO) eliminates the high costs associated with generation of training datasets, and shows great potential in a variety of partial differential equations. In this work, we employ physics-informed neural operator, encoding the large-eddy simulation (LES) equations directly into the neural operator for simulating three-dimensional incompressible turbulent flows. We develop the LESnets (Large-Eddy Simulation nets) by adding large-eddy simulation equations to two different data-driven models, including Fourier neural operator (FNO) and implicit Fourier neural operator (IFNO) without using label data. Notably, by leveraging only PDE constraints to learn the spatio-temporal dynamics problem, LESnets retains the computational efficiency of data-driven approaches while obviating the necessity for data. Meanwhile, using large-eddy simulation equations as PDE constraints makes it possible to efficiently predict complex turbulence at coarse grids. We investigate the performance of the LESnets with two standard three-dimensional turbulent flows: decaying homogeneous isotropic turbulence and temporally evolving turbulent mixing layer. In the numerical experiments, the LESnets model shows a similar or even better accuracy as compared to traditional large-eddy simulation and data-driven models of FNO and IFNO. Moreover, the well-trained LESnets is significantly faster than traditional LES, and has a similar efficiency as the data-driven FNO and IFNO models. Thus, physics-informed neural operators have a strong potential for 3D nonlinear engineering applications.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

Learning complex dynamics driven by partial differential equations directly from data holds great promise for fast and accurate simulations of complex physical systems. In most cases, this problem can be formulated as an operator learning task, where one aims to learn the operator representing the physics of interest, which entails discretization of the continuous system. However, preserving key continuous properties at the discrete level, such as boundary conditions, and addressing physical systems with complex geometries is challenging for most existing approaches. We introduce a family of operator learning architectures, structure-preserving operator networks (SPONs), that allows to preserve key mathematical and physical properties of the continuous system by leveraging finite element (FE) discretizations of the input-output spaces. SPONs are encode-process-decode architectures that are end-to-end differentiable, where the encoder and decoder follows from the discretizations of the input-output spaces. SPONs can operate on complex geometries, enforce certain boundary conditions exactly, and offer theoretical guarantees. Our framework provides a flexible way of devising structure-preserving architectures tailored to specific applications, and offers an explicit trade-off between performance and efficiency, all thanks to the FE discretization of the input-output spaces. Additionally, we introduce a multigrid-inspired SPON architecture that yields improved performance at higher efficiency. Finally, we release a software to automate the design and training of SPON architectures.

Numerical analysis of unconfined flow over an obstacle has always been challenging in computational fluid dynamics due to the truncation of the computational domain while replicating the real-life flows and the application of the boundary conditions. Confined flows studies have been well established and documented while unconfined flow studies are relatively challenging. Present work demonstrates the implementation of lattice Boltzmann method for unconfined flow over a circular cylinder for Re 100. The cylinder was placed at 10D upstream and 30D downstream and 10D from both the top and bottom walls. Different boundary conditions were implemented at the top and bottom walls to ensure unconfined flow. Drag and lift coefficients are also presented and were computed using the momentum exchange algorithm. Results are in complete agreement with the existing literature which demonstrate the capability of the solver.

This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains for different flow conditions, handle non-parametric 3D geometric variations, and generalize to unseen shapes at test time. The coordinate-based formulation naturally leads to robustness with respect to discretization, allowing an excellent trade-off between computational cost (memory footprint and training time) and accuracy. The method is demonstrated on two industrially relevant applications: a RANS dataset of the two-dimensional compressible flow over a transonic airfoil and a dataset of the surface pressure distribution over 3D wings, including shape, inflow condition, and control surface deflection variations. On the considered test cases, our approach achieves a more than three times lower test error and significantly improves generalization error on unseen geometries compared to state-of-the-art Graph Neural Network architectures. Remarkably, the method can perform inference five order of magnitude faster than the high fidelity solver on the RANS transonic airfoil dataset. Code is available at https://gitlab.isae-supaero.fr/gi.catalani/aero-nepf

Feedforward computation, such as evaluating a neural network or sampling from an autoregressive model, is ubiquitous in machine learning. The sequential nature of feedforward computation, however, requires a strict order of execution and cannot be easily accelerated with parallel computing. To enable parallelization, we frame the task of feedforward computation as solving a system of nonlinear equations. We then propose to find the solution using a Jacobi or Gauss-Seidel fixed-point iteration method, as well as hybrid methods of both. Crucially, Jacobi updates operate independently on each equation and can be executed in parallel. Our method is guaranteed to give exactly the same values as the original feedforward computation with a reduced (or equal) number of parallelizable iterations, and hence reduced time given sufficient parallel computing power. Experimentally, we demonstrate the effectiveness of our approach in accelerating (i) backpropagation of RNNs, (ii) evaluation of DenseNets, and (iii) autoregressive sampling of MADE and PixelCNN++, with speedup factors between 2.1 and 26 under various settings.

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of reverse-diffusion solving under limited sampling steps. However, these solvers, heavily inspired by Adams-like multistep methods, rely solely on t-related Lagrange interpolation. We show that t-related Lagrange interpolation is suboptimal for diffusion model and reveal a compact search space comprised of time steps and solver coefficients. Building on our analysis, we propose a novel differentiable solver search algorithm to identify more optimal solver. Equipped with the searched solver, rectified-flow models, e.g., SiT-XL/2 and FlowDCN-XL/2, achieve FID scores of 2.40 and 2.35, respectively, on ImageNet256 with only 10 steps. Meanwhile, DDPM model, DiT-XL/2, reaches a FID score of 2.33 with only 10 steps. Notably, our searched solver outperforms traditional solvers by a significant margin. Moreover, our searched solver demonstrates generality across various model architectures, resolutions, and model sizes.

Large linear systems play an important role in high-energy theory, appearing in amplitude bootstraps and during integral reduction. This paper introduces FiniteFieldSolve, a general-purpose toolkit for exactly solving large linear systems over the rationals. The solver interfaces directly with Mathematica, is straightforward to install, and seamlessly replaces Mathematica's native solvers. In testing, FiniteFieldSolve is approximately two orders of magnitude faster than Mathematica and uses an order of magnitude less memory. The package also compares favorably against other public solvers in FiniteFieldSolve's intended use cases. As the name of the package suggests, solutions are obtained via well-known finite field methods. These methods suffer from introducing an inordinate number of modulo (or integer division) operations with respect to different primes. By automatically recompiling itself for each prime, FiniteFieldSolve converts the division operations into much faster combinations of instructions, dramatically improving performance. The technique of compiling the prime can be applied to any finite field solver, where the time savings will be solver dependent. The operation of the package is illustrated through a detailed example of an amplitude bootstrap.

In solving partial differential equations (PDEs), Fourier Neural Operators (FNOs) have exhibited notable effectiveness compared to Convolutional Neural Networks (CNNs). This paper presents clear empirical evidence through spectral analysis to elucidate the superiority of FNO over CNNs: FNO is significantly more capable of learning low-frequencies. This empirical evidence also unveils FNO's distinct low-frequency bias, which limits FNO's effectiveness in learning high-frequency information from PDE data. To tackle this challenge, we introduce SpecBoost, an ensemble learning framework that employs multiple FNOs to better capture high-frequency information. Specifically, a secondary FNO is utilized to learn the overlooked high-frequency information from the prediction residual of the initial FNO. Experiments demonstrate that SpecBoost noticeably enhances FNO's prediction accuracy on diverse PDE applications, achieving an up to 71% improvement.

Computational Fluid Dynamics (CFD) is crucial for automotive design, requiring the analysis of large 3D point clouds to study how vehicle geometry affects pressure fields and drag forces. However, existing deep learning approaches for CFD struggle with the computational complexity of processing high-resolution 3D data. We propose Factorized Implicit Global Convolution (FIGConv), a novel architecture that efficiently solves CFD problems for very large 3D meshes with arbitrary input and output geometries. FIGConv achieves quadratic complexity O(N^2), a significant improvement over existing 3D neural CFD models that require cubic complexity O(N^3). Our approach combines Factorized Implicit Grids to approximate high-resolution domains, efficient global convolutions through 2D reparameterization, and a U-shaped architecture for effective information gathering and integration. We validate our approach on the industry-standard Ahmed body dataset and the large-scale DrivAerNet dataset. In DrivAerNet, our model achieves an R^2 value of 0.95 for drag prediction, outperforming the previous state-of-the-art by a significant margin. This represents a 40% improvement in relative mean squared error and a 70% improvement in absolute mean squared error over previous methods.

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

The increasing computational demands of foundation models have spurred research into low-precision training, with 4-bit floating-point (FP4) formats emerging as a frontier for maximizing hardware throughput. While numerous techniques have been proposed to stabilize FP4 training, they often present isolated solutions with varying, and not always clear, computational overheads. This paper aims to provide a unified view of the design space of FP4 training. We introduce a comprehensive, quantisation gradient-based framework for microscaling quantization that allows for a theoretical analysis of the computational costs associated with different stabilization methods on both the forward and backward passes. Using a simulator built on this framework, we conduct an extensive empirical study across a wide range of machine learning tasks, including regression, image classification, diffusion models, and language models. By systematically evaluating thousands of combinations of techniques, such as novel gradient approximations, rounding strategies, and scaling methods, we identify which configurations offer the most favourable performance-to-overhead trade-off. We find that the techniques enabling the best trade-off involve carefully combining Hadamard transformations, tensor scaling and stochastic rounding. We further find that using UE5M3 as a scaling factor potentially offers a good compromise between range and precision with manageable computational overhead.

The past few years have witnessed the great success of Diffusion models~(DMs) in generating high-fidelity samples in generative modeling tasks. A major limitation of the DM is its notoriously slow sampling procedure which normally requires hundreds to thousands of time discretization steps of the learned diffusion process to reach the desired accuracy. Our goal is to develop a fast sampling method for DMs with a much less number of steps while retaining high sample quality. To this end, we systematically analyze the sampling procedure in DMs and identify key factors that affect the sample quality, among which the method of discretization is most crucial. By carefully examining the learned diffusion process, we propose Diffusion Exponential Integrator Sampler~(DEIS). It is based on the Exponential Integrator designed for discretizing ordinary differential equations (ODEs) and leverages a semilinear structure of the learned diffusion process to reduce the discretization error. The proposed method can be applied to any DMs and can generate high-fidelity samples in as few as 10 steps. In our experiments, it takes about 3 minutes on one A6000 GPU to generate 50k images from CIFAR10. Moreover, by directly using pre-trained DMs, we achieve the state-of-art sampling performance when the number of score function evaluation~(NFE) is limited, e.g., 4.17 FID with 10 NFEs, 3.37 FID, and 9.74 IS with only 15 NFEs on CIFAR10. Code is available at https://github.com/qsh-zh/deis

The Transformer architecture is widely used in natural language processing. Despite its success, the design principle of the Transformer remains elusive. In this paper, we provide a novel perspective towards understanding the architecture: we show that the Transformer can be mathematically interpreted as a numerical Ordinary Differential Equation (ODE) solver for a convection-diffusion equation in a multi-particle dynamic system. In particular, how words in a sentence are abstracted into contexts by passing through the layers of the Transformer can be interpreted as approximating multiple particles' movement in the space using the Lie-Trotter splitting scheme and the Euler's method. Given this ODE's perspective, the rich literature of numerical analysis can be brought to guide us in designing effective structures beyond the Transformer. As an example, we propose to replace the Lie-Trotter splitting scheme by the Strang-Marchuk splitting scheme, a scheme that is more commonly used and with much lower local truncation errors. The Strang-Marchuk splitting scheme suggests that the self-attention and position-wise feed-forward network (FFN) sub-layers should not be treated equally. Instead, in each layer, two position-wise FFN sub-layers should be used, and the self-attention sub-layer is placed in between. This leads to a brand new architecture. Such an FFN-attention-FFN layer is "Macaron-like", and thus we call the network with this new architecture the Macaron Net. Through extensive experiments, we show that the Macaron Net is superior to the Transformer on both supervised and unsupervised learning tasks. The reproducible codes and pretrained models can be found at https://github.com/zhuohan123/macaron-net

We describe MGARD, a software providing MultiGrid Adaptive Reduction for floating-point scientific data on structured and unstructured grids. With exceptional data compression capability and precise error control, MGARD addresses a wide range of requirements, including storage reduction, high-performance I/O, and in-situ data analysis. It features a unified application programming interface (API) that seamlessly operates across diverse computing architectures. MGARD has been optimized with highly-tuned GPU kernels and efficient memory and device management mechanisms, ensuring scalable and rapid operations.

In aerodynamics, accurately modeling subsonic compressible flow over airfoils is critical for aircraft design. However, solving the governing nonlinear perturbation velocity potential equation presents computational challenges. Traditional approaches often rely on linearized equations or finite, truncated domains, which introduce non-negligible errors and limit applicability in real-world scenarios. In this study, we propose a novel framework utilizing Physics-Informed Neural Networks (PINNs) to solve the full nonlinear compressible potential equation in an unbounded (infinite) domain. We address the unbounded-domain and convergence challenges inherent in standard PINNs by incorporating a coordinate transformation and embedding physical asymptotic constraints directly into the network architecture. Furthermore, we employ a Multi-Stage PINN (MS-PINN) approach to iteratively minimize residuals, achieving solution accuracy approaching machine precision. We validate this framework by simulating flow over circular and elliptical geometries, comparing our results against traditional finite-domain and linearized solutions. Our findings quantify the noticeable discrepancies introduced by domain truncation and linearization, particularly at higher Mach numbers, and demonstrate that this new framework is a robust, high-fidelity tool for computational fluid dynamics.

A key aspect of learned partial differential equation (PDE) solvers is that the main cost often comes from generating training data with classical solvers rather than learning the model itself. Another is that there are clear axes of difficulty--e.g., more complex geometries and higher Reynolds numbers--along which problems become (1) harder for classical solvers and thus (2) more likely to benefit from neural speedups. Towards addressing this chicken-and-egg challenge, we study difficulty transfer on 2D incompressible Navier-Stokes, systematically varying task complexity along geometry (number and placement of obstacles), physics (Reynolds number), and their combination. Similar to how it is possible to spend compute to pre-train foundation models and improve their performance on downstream tasks, we find that by classically solving (analogously pre-generating) many low and medium difficulty examples and including them in the training set, it is possible to learn high-difficulty physics from far fewer samples. Furthermore, we show that by combining low and high difficulty data, we can spend 8.9x less compute on pre-generating a dataset to achieve the same error as using only high difficulty examples. Our results highlight that how we allocate classical-solver compute across difficulty levels is as important as how much we allocate overall, and suggest substantial gains from principled curation of pre-generated PDE data for neural solvers. Our code is available at https://github.com/Naman-Choudhary-AI-ML/pregenerating-pde

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.

Machine learning approaches for solving partial differential equations require learning mappings between function spaces. While convolutional or graph neural networks are constrained to discretized functions, neural operators present a promising milestone toward mapping functions directly. Despite impressive results they still face challenges with respect to the domain geometry and typically rely on some form of discretization. In order to alleviate such limitations, we present CORAL, a new method that leverages coordinate-based networks for solving PDEs on general geometries. CORAL is designed to remove constraints on the input mesh, making it applicable to any spatial sampling and geometry. Its ability extends to diverse problem domains, including PDE solving, spatio-temporal forecasting, and inverse problems like geometric design. CORAL demonstrates robust performance across multiple resolutions and performs well in both convex and non-convex domains, surpassing or performing on par with state-of-the-art models.

In this work, we prove existence and uniqueness of a bounded viscosity solution for the Cauchy problem of degenerate parabolic equations with variable exponent coefficients. We construct the solution directly using the stochastic representation, then verify it satisfies the Cauchy problem. The corresponding SDE, on the other hand, allows the drift and diffusion coefficients to respond nonlinearly to the current state through the state-dependent variable exponents, and thus, extends the expressive power of classical SDEs to better capture complex dynamics. To validate our theoretical framework, we conduct comprehensive numerical experiments comparing finite difference solutions (Crank-Nicolson on logarithmic grids) with Monte Carlo simulations of the SDE.

Automatic differentiation through digital signal processing algorithms for virtual analogue modelling has recently gained popularity. These algorithms are typically more computationally efficient than black-box neural networks that rely on dense matrix multiplications. Due to their differentiable nature, they can be integrated with neural networks and jointly trained using gradient descent algorithms, resulting in more efficient systems. Furthermore, signal processing algorithms have significantly fewer parameters than neural networks, allowing the application of the Newton-Raphson method. This method offers faster and more robust convergence than gradient descent at the cost of quadratic storage. This paper presents a method to emulate analogue levelling amplifiers using a feed-forward digital compressor with parameters optimised via the Newton-Raphson method. We demonstrate that a digital compressor can successfully approximate the behaviour of our target unit, the Teletronix LA-2A. Different strategies for computing the Hessian matrix are benchmarked. We leverage parallel algorithms for recursive filters to achieve efficient training on modern GPUs. The resulting model is made into a VST plugin and is open-sourced at https://github.com/aim-qmul/4a2a.

The software package Volna-OP2 is a robust and efficient code capable of simulating the complete life cycle of a tsunami whilst harnessing the latest High Performance Computing (HPC) architectures. In this paper, a comprehensive error analysis and scalability study of the GPU version of the code is presented. A novel decomposition of the numerical errors into the dispersion and dissipation components is explored. Most tsunami codes exhibit amplitude smearing and/or phase lagging/leading, so the decomposition shown here is a new approach and novel tool for explaining these occurrences. It is the first time that the errors of a tsunami code have been assessed in this manner. To date, Volna-OP2 has been widely used by the tsunami modelling community. In particular its computational efficiency has allowed various sensitivity analyses and uncertainty quantification studies. Due to the number of simulations required, there is always a trade-off between accuracy and runtime when carrying out these statistical studies. The analysis presented in this paper will guide the user towards an acceptable level of accuracy within a given runtime.

This paper addresses the limitations of physical models in the current field of image dehazing by proposing an innovative dehazing network (CL2S). Building on the DM2F model, it identifies issues in its ablation experiments and replaces the original logarithmic function model with a trigonometric (sine) model. This substitution aims to better fit the complex and variable distribution of haze. The approach also integrates the atmospheric scattering model and other elementary functions to enhance dehazing performance. Experimental results demonstrate that CL2S achieves outstanding performance on multiple dehazing datasets, particularly in maintaining image details and color authenticity. Additionally, systematic ablation experiments supplementing DM2F validate the concerns raised about DM2F and confirm the necessity and effectiveness of the functional components in the proposed CL2S model. Our code is available at https://github.com/YesianRohn/CL2S, where the corresponding pre-trained models can also be accessed.

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.

Diffusion and flow matching models generate high-fidelity data by simulating paths defined by Ordinary or Stochastic Differential Equations (ODEs/SDEs), starting from a tractable prior distribution. The probability flow ODE formulation enables the use of advanced numerical solvers to accelerate sampling. Orthogonal yet vital to solver design is the discretization strategy. While early approaches employed handcrafted heuristics and recent methods adopt optimization-based techniques, most existing strategies enforce a globally shared timestep schedule across all samples. This uniform treatment fails to account for instance-specific complexity in the generative process, potentially limiting performance. Motivated by controlled experiments on synthetic data, which reveals the suboptimality of global schedules under instance-specific dynamics, we propose an instance-aware discretization framework. Our method learns to adapt timestep allocations based on input-dependent priors, extending gradient-based discretization search to the conditional generative setting. Empirical results across diverse settings, including synthetic data, pixel-space diffusion, latent-space images and video flow matching models, demonstrate that our method consistently improves generation quality with marginal tuning cost compared to training and negligible inference overhead.

The simulation of the metabolism in mammalian cells becomes a severe problem if spatial distributions must be taken into account. Especially the cytoplasm has a very complex geometric structure which cannot be handled by standard discretization techniques. In the present paper we propose a homogenization technique for computing effective diffusion constants. This is accomplished by using a two-step strategy. The first step consists of an analytic homogenization from the smallest to an intermediate scale. The homogenization error is estimated by comparing the analytic diffusion constant with a numerical estimate obtained by using real cell geometries. The second step consists of a random homogenization. Since no analytical solution is known to this homogenization problem, a numerical approximation algorithm is proposed. Although rather expensive this algorithm provides a reasonable estimate of the homogenized diffusion constant.

Diffusion models have shown great promise for image and video generation, but sampling from state-of-the-art models requires expensive numerical integration of a generative ODE. One approach for tackling this problem is rectified flows, which iteratively learn smooth ODE paths that are less susceptible to truncation error. However, rectified flows still require a relatively large number of function evaluations (NFEs). In this work, we propose improved techniques for training rectified flows, allowing them to compete with knowledge distillation methods even in the low NFE setting. Our main insight is that under realistic settings, a single iteration of the Reflow algorithm for training rectified flows is sufficient to learn nearly straight trajectories; hence, the current practice of using multiple Reflow iterations is unnecessary. We thus propose techniques to improve one-round training of rectified flows, including a U-shaped timestep distribution and LPIPS-Huber premetric. With these techniques, we improve the FID of the previous 2-rectified flow by up to 72% in the 1 NFE setting on CIFAR-10. On ImageNet 64times64, our improved rectified flow outperforms the state-of-the-art distillation methods such as consistency distillation and progressive distillation in both one-step and two-step settings and rivals the performance of improved consistency training (iCT) in FID. Code is available at https://github.com/sangyun884/rfpp.

Efficient numerical solvers for partial differential equations empower science and engineering. One of the commonly employed numerical solvers is the preconditioned conjugate gradient (PCG) algorithm which can solve large systems to a given precision level. One challenge in PCG solvers is the selection of preconditioners, as different problem-dependent systems can benefit from different preconditioners. We present a new method to introduce inductive bias in preconditioning conjugate gradient algorithm. Given a system matrix and a set of solution vectors arise from an underlying distribution, we train a graph neural network to obtain an approximate decomposition to the system matrix to be used as a preconditioner in the context of PCG solvers. We conduct extensive experiments to demonstrate the efficacy and generalizability of our proposed approach in solving various 2D and 3D linear second-order PDEs.

Diffusion or flow-based models are powerful generative paradigms that are notoriously hard to sample as samples are defined as solutions to high-dimensional Ordinary or Stochastic Differential Equations (ODEs/SDEs) which require a large Number of Function Evaluations (NFE) to approximate well. Existing methods to alleviate the costly sampling process include model distillation and designing dedicated ODE solvers. However, distillation is costly to train and sometimes can deteriorate quality, while dedicated solvers still require relatively large NFE to produce high quality samples. In this paper we introduce "Bespoke solvers", a novel framework for constructing custom ODE solvers tailored to the ODE of a given pre-trained flow model. Our approach optimizes an order consistent and parameter-efficient solver (e.g., with 80 learnable parameters), is trained for roughly 1% of the GPU time required for training the pre-trained model, and significantly improves approximation and generation quality compared to dedicated solvers. For example, a Bespoke solver for a CIFAR10 model produces samples with Fr\'echet Inception Distance (FID) of 2.73 with 10 NFE, and gets to 1% of the Ground Truth (GT) FID (2.59) for this model with only 20 NFE. On the more challenging ImageNet-64times64, Bespoke samples at 2.2 FID with 10 NFE, and gets within 2% of GT FID (1.71) with 20 NFE.

The total variation (TV)-seminorm is considered for piecewise polynomial, globally discontinuous (DG) and continuous (CG) finite element functions on simplicial meshes. A novel, discrete variant (DTV) based on a nodal quadrature formula is defined. DTV has favorable properties, compared to the original TV-seminorm for finite element functions. These include a convenient dual representation in terms of the supremum over the space of Raviart--Thomas finite element functions, subject to a set of simple constraints. It can therefore be shown that a variety of algorithms for classical image reconstruction problems, including TV-L^2 and TV-L^1, can be implemented in low and higher-order finite element spaces with the same efficiency as their counterparts originally developed for images on Cartesian grids.

Diffusion-based generative processes, formulated as differential equation solving, frequently balance computational speed with sample quality. Our theoretical investigation of ODE- and SDE-based solvers reveals complementary weaknesses: ODE solvers accumulate irreducible gradient error along deterministic trajectories, while SDE methods suffer from amplified discretization errors when the step budget is limited. Building upon this insight, we introduce AdaSDE, a novel single-step SDE solver that aims to unify the efficiency of ODEs with the error resilience of SDEs. Specifically, we introduce a single per-step learnable coefficient, estimated via lightweight distillation, which dynamically regulates the error correction strength to accelerate diffusion sampling. Notably, our framework can be integrated with existing solvers to enhance their capabilities. Extensive experiments demonstrate state-of-the-art performance: at 5 NFE, AdaSDE achieves FID scores of 4.18 on CIFAR-10, 8.05 on FFHQ and 6.96 on LSUN Bedroom. Codes are available in https://github.com/WLU-wry02/AdaSDE.

As mathematical computing becomes more democratized in high-level languages, high-performance symbolic-numeric systems are necessary for domain scientists and engineers to get the best performance out of their machine without deep knowledge of code optimization. Naturally, users need different term types either to have different algebraic properties for them, or to use efficient data structures. To this end, we developed Symbolics.jl, an extendable symbolic system which uses dynamic multiple dispatch to change behavior depending on the domain needs. In this work we detail an underlying abstract term interface which allows for speed without sacrificing generality. We show that by formalizing a generic API on actions independent of implementation, we can retroactively add optimized data structures to our system without changing the pre-existing term rewriters. We showcase how this can be used to optimize term construction and give a 113x acceleration on general symbolic transformations. Further, we show that such a generic API allows for complementary term-rewriting implementations. We demonstrate the ability to swap between classical term-rewriting simplifiers and e-graph-based term-rewriting simplifiers. We showcase an e-graph ruleset which minimizes the number of CPU cycles during expression evaluation, and demonstrate how it simplifies a real-world reaction-network simulation to halve the runtime. Additionally, we show a reaction-diffusion partial differential equation solver which is able to be automatically converted into symbolic expressions via multiple dispatch tracing, which is subsequently accelerated and parallelized to give a 157x simulation speedup. Together, this presents Symbolics.jl as a next-generation symbolic-numeric computing environment geared towards modeling and simulation.

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).

Surrogate modeling of wave propagation and scattering (i.e. the wave speed and source to wave field map) in heterogeneous media has significant potential in applications such as seismic imaging and inversion. High-contrast settings, such as subsurface models with salt bodies, exhibit strong scattering and phase sensitivity that challenge existing neural operators. We propose a hybrid architecture that decomposes the scattering operator into two separate contributions: a smooth background propagation and a high-contrast scattering correction. The smooth component is learned with a Fourier Neural Operator (FNO), which produces globally coupled feature tokens encoding background wave propagation; these tokens are then passed to a vision transformer, where attention is used to model the high-contrast scattering correction dominated by strong, spatial interactions. Evaluated on high-frequency Helmholtz problems with strong contrasts, the hybrid model achieves substantially improved phase and amplitude accuracy compared to standalone FNOs or transformers, with favorable accuracy-parameter scaling.

Transformer neural operators have recently become an effective approach for surrogate modeling of systems governed by partial differential equations (PDEs). In this paper, we introduce a modified implicit factorized transformer (IFactFormer-m) model which replaces the original chained factorized attention with parallel factorized attention. The IFactFormer-m model successfully performs long-term predictions for turbulent channel flow, whereas the original IFactFormer (IFactFormer-o), Fourier neural operator (FNO), and implicit Fourier neural operator (IFNO) exhibit a poor performance. Turbulent channel flows are simulated by direct numerical simulation using fine grids at friction Reynolds numbers Re_{tau}approx 180,395,590, and filtered to coarse grids for training neural operator. The neural operator takes the current flow field as input and predicts the flow field at the next time step, and long-term prediction is achieved in the posterior through an autoregressive approach. The results show that IFactFormer-m, compared to other neural operators and the traditional large eddy simulation (LES) methods including dynamic Smagorinsky model (DSM) and the wall-adapted local eddy-viscosity (WALE) model, reduces prediction errors in the short term, and achieves stable and accurate long-term prediction of various statistical properties and flow structures, including the energy spectrum, mean streamwise velocity, root mean square (rms) values of fluctuating velocities, Reynolds shear stress, and spatial structures of instantaneous velocity. Moreover, the trained IFactFormer-m is much faster than traditional LES methods. By analyzing the attention kernels, we elucidate the reasons why IFactFormer-m converges faster and achieves a stable and accurate long-term prediction compared to IFactFormer-o. Code and data are available at: https://github.com/huiyu-2002/IFactFormer-m.

Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64x64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at https://github.com/mlvlab/CAF{https://github.com/mlvlab/CAF}.

Rectified Flow offers a simple and effective approach to high-quality generative modeling by learning a velocity field. However, we identify a limitation in directly modeling the velocity with an unconstrained neural network: the learned velocity often fails to satisfy certain boundary conditions, leading to inaccurate velocity field estimations that deviate from the desired ODE. This issue is particularly critical during stochastic sampling at inference, as the score function's errors are amplified near the boundary. To mitigate this, we propose a Boundary-enforced Rectified Flow Model (Boundary RF Model), in which we enforce boundary conditions with a minimal code modification. Boundary RF Model improves performance over vanilla RF model, demonstrating 8.01% improvement in FID score on ImageNet using ODE sampling and 8.98% improvement using SDE sampling.

Recently, neural networks have been extensively employed to solve partial differential equations (PDEs) in physical system modeling. While major studies focus on learning system evolution on predefined static mesh discretizations, some methods utilize reinforcement learning or supervised learning techniques to create adaptive and dynamic meshes, due to the dynamic nature of these systems. However, these approaches face two primary challenges: (1) the need for expensive optimal mesh data, and (2) the change of the solution space's degree of freedom and topology during mesh refinement. To address these challenges, this paper proposes a neural PDE solver with a neural mesh adapter. To begin with, we introduce a novel data-free neural mesh adaptor, called Data-free Mesh Mover (DMM), with two main innovations. Firstly, it is an operator that maps the solution to adaptive meshes and is trained using the Monge-Amp\`ere equation without optimal mesh data. Secondly, it dynamically changes the mesh by moving existing nodes rather than adding or deleting nodes and edges. Theoretical analysis shows that meshes generated by DMM have the lowest interpolation error bound. Based on DMM, to efficiently and accurately model dynamic systems, we develop a moving mesh based neural PDE solver (MM-PDE) that embeds the moving mesh with a two-branch architecture and a learnable interpolation framework to preserve information within the data. Empirical experiments demonstrate that our method generates suitable meshes and considerably enhances accuracy when modeling widely considered PDE systems. The code can be found at: https://github.com/Peiyannn/MM-PDE.git.

Neural operators learn mappings between function spaces, which is practical for learning solution operators of PDEs and other scientific modeling applications. Among them, the Fourier neural operator (FNO) is a popular architecture that performs global convolutions in the Fourier space. However, such global operations are often prone to over-smoothing and may fail to capture local details. In contrast, convolutional neural networks (CNN) can capture local features but are limited to training and inference at a single resolution. In this work, we present a principled approach to operator learning that can capture local features under two frameworks by learning differential operators and integral operators with locally supported kernels. Specifically, inspired by stencil methods, we prove that we obtain differential operators under an appropriate scaling of the kernel values of CNNs. To obtain local integral operators, we utilize suitable basis representations for the kernels based on discrete-continuous convolutions. Both these approaches preserve the properties of operator learning and, hence, the ability to predict at any resolution. Adding our layers to FNOs significantly improves their performance, reducing the relative L2-error by 34-72% in our experiments, which include a turbulent 2D Navier-Stokes and the spherical shallow water equations.

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

Using backpropagation to compute gradients of objective functions for optimization has remained a mainstay of machine learning. Backpropagation, or reverse-mode differentiation, is a special case within the general family of automatic differentiation algorithms that also includes the forward mode. We present a method to compute gradients based solely on the directional derivative that one can compute exactly and efficiently via the forward mode. We call this formulation the forward gradient, an unbiased estimate of the gradient that can be evaluated in a single forward run of the function, entirely eliminating the need for backpropagation in gradient descent. We demonstrate forward gradient descent in a range of problems, showing substantial savings in computation and enabling training up to twice as fast in some cases.

The Reduced Basis Method can be exploited in an efficient way only if the so-called affine dependence assumption on the operator and right-hand side of the considered problem with respect to the parameters is satisfied. When it is not, the Empirical Interpolation Method is usually used to recover this assumption approximately. In both cases, the Reduced Basis Method requires to access and modify the assembly routines of the corresponding computational code, leading to an intrusive procedure. In this work, we derive variants of the EIM algorithm and explain how they can be used to turn the Reduced Basis Method into a nonintrusive procedure. We present examples of aeroacoustic problems solved by integral equations and show how our algorithms can benefit from the linear algebra tools available in the considered code.

We present a method for parametrizing sub-grid processes in the Shallow Water equations. We define coarse variables and local spatial averages and use a feed-forward neural network to learn sub-grid fluxes. Our method results in a local parametrization that uses a four-point computational stencil, which has several advantages over globally coupled parametrizations. We demonstrate numerically that our method improves energy balance in long-term turbulent simulations and also accurately reproduces individual solutions. The neural network parametrization can be easily combined with flux limiting to reduce oscillations near shocks. More importantly, our method provides reliable parametrizations, even in dynamical regimes that are not included in the training data.

Inverse problems in partial differential equations (PDEs) involve estimating the physical parameters of a system from observed spatiotemporal solution fields.Neural networks are well-suited for PDE parameter estimation due to their capability to model function-to-function space transformations. While existing benchmarks of machine learning methods for PDEs primarily focus on the forward problem, there are no similar comprehensive studies and benchmark datasets on PDE inverse problems, i.e., mapping solution fields to underlying physical parameters. We fill this gap by introducing PDEInvBench, a comprehensive benchmark dataset consisting of numerical simulations for both time-dependent and time-independent PDEs across a wide range of physical behaviors and parameters. Our dataset includes evaluation splits that assess performance in both in-distribution and various out-of-distribution settings. Using our benchmark dataset, we comprehensively explore the design space of neural networks for PDE inverse problems along three key dimensions: (1) optimization procedures, analyzing the role of supervised, self-supervised, and test-time training objectives on performance, (2) problem representations, where we study the value of architectural choices with different inductive biases and various conditioning strategies, and (3) scaling, which we perform with respect to both model and data size. Our experiments reveal several practical insights: 1) neural networks perform best with a two-stage training procedure: initial supervision with PDE parameters followed by test-time fine-tuning using the PDE residual, 2) incorporating PDE derivatives as input features consistently improves accuracy, and 3) increasing the diversity of initial conditions in the training data yields greater performance gains than expanding the range of PDE parameters. We make our dataset and codebase publicly available.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.