PDE Surrogate Modeling

PDE: Partial Differential Equation

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Overview

PDE surrogate modeling studies how to approximate the mapping from physical conditions, geometry, and parameters to a PDE’s solution, reducing the cost of repeated simulations. Methods range from reduced-order models such as POD and latent dynamics to neural operators such as Fourier Neural Operators and DeepONets, as well as mesh-based graph networks, transformers, and generative models. Many approaches combine these learned models with physical structure, including conservation laws, symmetries, boundary conditions, and numerical solvers, to improve reliability and support inverse problems or design optimization. A central challenge is balancing speed with accuracy under new geometries or regimes, stable long rollouts, fine-scale fidelity, and calibrated uncertainty; whether a surrogate saves time overall depends on training and deployment costs as well as inference speed.

Latest papers

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331 papers50 papers in the last four weeks, up 72% on the four weeks before. 0.3% of all new papers.

Feb 27, 2026

Scalable Gaussian process modeling of parametrized spatio-temporal fields

We introduce a scalable Gaussian process (GP) framework with deep product kernels for data-driven learning of parametrized spatio-temporal fields over fixed or parameter-dependent domains. The proposed framework learns a continuous representation, enabling predictions at arbitrary spatio-temporal coordinates, independent of the training data resolution. We leverage Kronecker matrix algebra to formulate a computationally efficient training procedure with complexity that scales nearly linearly with the total number of spatio-temporal grid points. A key feature of our approach is the efficient computation of the posterior variance at essentially the same computational cost as the posterior mean (exactly for Cartesian grids and via rigorous bounds for unstructured grids), thereby enabling scalable uncertainty quantification. Numerical studies on a range of benchmark problems demonstrate that the proposed method achieves accuracy competitive with operator learning methods such as Fourier neural operators and deep operator networks. On the one-dimensional unsteady Burgers' equation, our method surpasses the accuracy of projection-based reduced-order models. These results establish the proposed framework as an effective tool for data-driven surrogate modeling, particularly when uncertainty estimates are required for downstream tasks.

Srinath Dama, Prasanth B. Nair

University of Toronto Institute for Aerospace Studies, 4925 Dufferin Street, Toronto, M3H 5T6, Ontario, Canada

Gaussian ProcessesGaussian Process RegressionPDE Surrogate ModelingUncertainty Quantification
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Feb 26, 2026

Agentic Exploration of PDE Spaces using Latent Foundation Models for Parameterized Simulations

Flow physics and more broadly physical phenomena governed by partial differential equations (PDEs), are inherently continuous, high-dimensional and often chaotic in nature. Traditionally, researchers have explored these rich spatiotemporal PDE solution spaces using laboratory experiments and/or computationally expensive numerical simulations. This severely limits automated and large-scale exploration, unlike domains such as drug discovery or materials science, where discrete, tokenizable representations naturally interface with large language models. We address this by coupling multi-agent LLMs with latent foundation models (LFMs), a generative model over parametrised simulations, that learns explicit, compact and disentangled latent representations of flow fields, enabling continuous exploration across governing PDE parameters and boundary conditions. The LFM serves as an on-demand surrogate simulator, allowing agents to query arbitrary parameter configurations at negligible cost. A hierarchical agent architecture orchestrates exploration through a closed loop of hypothesis, experimentation, analysis and verification, with a tool-modular interface requiring no user support. Applied to flow past tandem cylinders at Re = 500, the framework autonomously evaluates over 1,600 parameter-location pairs and discovers divergent scaling laws: a regime-dependent two-mode structure for minimum displacement thickness and a robust linear scaling for maximum momentum thickness, with both landscapes exhibiting a dual-extrema structure that emerges at the near-wake to co-shedding regime transition. The coupling of the learned physical representations with agentic reasoning establishes a general paradigm for automated scientific discovery in PDE-governed systems.

Abhijeet Vishwasrao, Francisco Giral, Mahmoud Golestanian +8

University of Michigan · Universidad Polit´ecnica de Madrid · Purdue University +3

AI Agents for Scientific DiscoveryPhysics-Based SimulationComputational Fluid DynamicsPDE Surrogate Modeling
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Feb 26, 2026

Learning Physical Operators using Neural Operators

Neural operators have emerged as promising surrogate models for solving partial differential equations (PDEs), but struggle to generalise beyond training distributions and are often constrained to a fixed temporal discretisation. This work introduces a physics-informed training framework that addresses these limitations by decomposing PDEs using operator splitting methods, training separate neural operators to learn individual non-linear physical operators while approximating linear operators with fixed finite-difference convolutions. This modular mixture-of-experts architecture enables generalisation to novel physical regimes by explicitly encoding the underlying operator structure. We formulate the modelling task as a neural ordinary differential equation (ODE) where these learned operators constitute the right-hand side, enabling continuous-in-time predictions through standard ODE solvers and implicitly enforcing PDE constraints. Demonstrated on incompressible and compressible Navier--Stokes equations, our approach achieves better convergence and superior performance when generalising to unseen physics. The method remains parameter-efficient, enabling temporal extrapolation beyond training horizons, and provides interpretable components whose behaviour can be verified against known physics.

Vignesh Gopakumar, Ander Gray, Dan Giles +5

UCL Centre for Artificial Intelligence · UK Atomic Energy Authority · LIX, CNRS, ´Ecole Polytechnique +2

PDE Surrogate ModelingPhysics-Informed Neural OperatorsComputational Fluid DynamicsModular Neural Networks
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Feb 25, 2026

Surrogate models for Rock-Fluid Interaction: A Grid-Size-Invariant Approach

Modelling rock-fluid interaction requires solving a set of partial differential equations (PDEs) to predict the flow behaviour and the reactions of the fluid with the rock on the interfaces. Conventional high-fidelity numerical models require a high resolution to obtain reliable results, resulting in huge computational expense. This restricts the applicability of these models for multi-query problems, such as uncertainty quantification and optimisation, which require running numerous scenarios. As a cheaper alternative to high-fidelity models, this work develops eight surrogate models for predicting the fluid flow in porous media. Four of these are reduced-order models (ROM) based on one neural network for compression and another for prediction. The other four are single neural networks with the property of grid-size invariance; a term which we use to refer to image-to-image models that are capable of inferring on computational domains that are larger than those used during training. In addition to the novel grid-size-invariant framework for surrogate models, we compare the predictive performance of UNet and UNet++ architectures, and demonstrate that UNet++ outperforms UNet for surrogate models. Furthermore, we show that the grid-size-invariant approach is a reliable way to reduce memory consumption during training, resulting in good correlation between predicted and ground-truth values and outperforming the ROMs analysed. The application analysed is particularly challenging because fluid-induced rock dissolution results in a non-static solid field and, consequently, it cannot be used to help in adjustments of the future prediction.

Nathalie C. Pinheiro, Donghu Guo, Hannah P. Menke +4

Applied Modelling and Computation Group, Department of Earth Science and Engineering, Imperial College London, London, SW7 2AZ UK · Institute of GeoEnergy Engineering, Heriot-Watt University, Edinburgh, EH14 1AS UK · Department of Civil and Environmental Engineering, Imperial College London, London, SW7 2AZ UK +2

Surrogate ModelingPDE Surrogate ModelingReduced-Order ModelingComputational Fluid DynamicsPorous Media Flow
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Feb 25, 2026

NESTOR: A Nested MOE-based Neural Operator for Large-Scale PDE Pre-Training

Neural operators have emerged as an efficient paradigm for solving PDEs, overcoming the limitations of traditional numerical methods and significantly improving computational efficiency. However, due to the diversity and complexity of PDE systems, existing neural operators typically rely on a single network architecture, which limits their capacity to fully capture heterogeneous features and complex system dependencies. This constraint poses a bottleneck for large-scale PDE pre-training based on neural operators. To address these challenges, we propose a large-scale PDE pre-trained neural operator based on a nested Mixture-of-Experts (MoE) framework. In particular, the image-level MoE is designed to capture global dependencies, while the token-level Sub-MoE focuses on local dependencies. Our model can selectively activate the most suitable expert networks for a given input, thereby enhancing generalization and transferability. We conduct large-scale pre-training on twelve PDE datasets from diverse sources and successfully transfer the model to downstream tasks. Extensive experiments demonstrate the effectiveness of our approach.

Dengdi Sun, Xiaoya Zhou, Xiao Wang +4

School of Artificial Intelligence, Anhui University, Hefei, China · School of Computer Science and Technology, Anhui University, Hefei, China

Neural OperatorsPDE Surrogate ModelingMixture-of-Experts Models
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Feb 24, 2026

Structure-Aware Epistemic Uncertainty Quantification for Neural Operator PDE Surrogates

Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and distribution shift. For practical deployment in scientific computing, uncertainty quantification (UQ) must be both computationally efficient and spatially faithful, i.e., uncertainty bands should align with the localized residual structures that matter for downstream risk management. We propose a structure-aware epistemic UQ scheme that exploits the modular anatomy common to modern NOs (lifting-propagation-recovering). Instead of applying unstructured weight perturbations (e.g., naive dropout) across the entire network, we restrict Monte Carlo sampling to a module-aligned subspace by injecting stochasticity only into the lifting module, and treat the learned solver dynamics (propagation and recovery) as deterministic. We instantiate this principle with two lightweight lifting-level perturbations, including channel-wise multiplicative feature dropout and a Gaussian feature perturbation with matched variance, followed by standard calibration to construct uncertainty bands. Experiments on challenging PDE benchmarks (including discontinuous-coefficient Darcy flow and geometry-shifted 3D car CFD surrogates) demonstrate that the proposed structure-aware design yields more reliable coverage, tighter bands, and improved residual-uncertainty alignment compared with common baselines, while remaining practical in runtime.

Haoze Song, Zhihao Li, Mengyi Deng +4

The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China · The Hong Kong University of Science and Technology, Hong Kong SAR, China

Uncertainty QuantificationEpistemic UncertaintyNeural OperatorsPDE Surrogate ModelingUncertainty Calibration
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Feb 23, 2026

Shape-informed cardiac mechanics surrogates in data-scarce regimes via geometric encoding and generative augmentation

High-fidelity computational models of cardiac mechanics provide mechanistic insight into the heart function but are computationally prohibitive for routine clinical use. Surrogate models can accelerate simulations, but generalization across diverse anatomies is challenging, particularly in data-scarce settings. We propose a two-step framework that decouples geometric representation from learning the physics response, to enable shape-informed surrogate modeling under data-scarce conditions. First, a shape model learns a compact latent representation of left ventricular geometries. The learned latent space effectively encodes anatomies and enables synthetic geometries generation for data augmentation. Second, a neural field-based surrogate model, conditioned on this geometric encoding, is trained to predict ventricular displacement under external loading. The proposed architecture performs positional encoding by using universal ventricular coordinates, which improves generalization across diverse anatomies. Geometric variability is encoded using two alternative strategies, which are systematically compared: a PCA-based approach suitable for working with point cloud representations of geometries, and a DeepSDF-based implicit neural representation learned directly from point clouds. Overall, our results, obtained on idealized and patient-specific datasets, show that the proposed approaches allow for accurate predictions and generalization to unseen geometries, and robustness to noisy or sparsely sampled inputs.

Davide Carrara, Marc Hirschvogel, Francesca Bonizzoni +3

MOX Laboratory, Department of Mathematics, Politecnico di Milano, Milano, Italy · Division 2.2 Process Simulation, Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin, Germany · Department of Mathematics, University of Trento, Trento, Italy

Surrogate ModelingPDE Surrogate Modeling
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Feb 21, 2026

SGNO: Spectral Generator Neural Operator for Long-Horizon PDE Prediction

Neural operators efficiently simulate dynamical systems by repeatedly predicting the next state. However, small errors at each step can accumulate, causing long-term predictions to drift from the true trajectory. Long-term error reflects both the propagation of earlier prediction errors and new errors introduced at each step. How to reduce these errors is therefore a critical question. We propose the Spectral Generator Neural Operator (SGNO), which combines a linear estimate of the next state with a learned correction. The linear component uses consecutive states in the training data to fit a map from the current state to the next. A neural network corrects this prediction by learning changes that the linear model does not capture, including nonlinear interactions. Both components are trained jointly toward the same next-state target. Experiments across 13 periodic PDE configurations in one to three dimensions show that SGNO accurately learns state evolution on linear tasks and reduces 100-step rollout error by 13-74% over the strongest baseline under the main comparison protocol on each nonlinear task. Longer-horizon extrapolation tests show lower late-window prediction errors on several nonlinear tasks. These results show that combining fitted propagation with learned state-dependent correction can improve long-horizon autoregressive prediction on the evaluated PDE tasks. Code is available at https://github.com/cruiseresearchgroup/SGNO.

Jiayi Li, Penghao Jiang, Baiyu Chen +5

PDE Surrogate ModelingNeural OperatorsSpatiotemporal Forecasting
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Feb 20, 2026

A Deep Surrogate Model for Robust and Generalizable Long-Term Blast Wave Prediction

Accurately modeling the spatio-temporal dynamics of blast wave propagation remains a longstanding challenge due to its highly nonlinear behavior, sharp gradients, and burdensome computational cost. While machine learning-based surrogate models offer fast inference as a promising alternative, they suffer from degraded accuracy, particularly evaluated on complex urban layouts or out-of-distribution scenarios. Moreover, autoregressive prediction strategies in such models are prone to error accumulation over long forecasting horizons, limiting their robustness for extended-time simulations. To address these limitations, we propose RGD-Blast, a robust and generalizable deep surrogate model for high-fidelity, long-term blast wave forecasting. RGD-Blast incorporates a multi-scale module to capture both global flow patterns and local boundary interactions, effectively mitigating error accumulation during autoregressive prediction. We introduce a dynamic-static feature coupling mechanism that fuses time-varying pressure fields with static source and layout features, thereby enhancing out-of-distribution generalization. Experiments demonstrate that RGD-Blast achieves a two-order-of-magnitude speedup over traditional numerical methods while maintaining comparable accuracy. In generalization tests on unseen building layouts, the model achieves an average RMSE below 0.01 and an R2 exceeding 0.89 over 280 consecutive time steps. Additional evaluations under varying blast source locations and explosive charge weights further validate its generalization, substantially advancing the state of the art in long-term blast wave modeling.

Danning Jing, Xinhai Chen, Xifeng Pu +5

National Key Laboratory of Parallel and Distributed Computing, National University of Defense Technology, Changsha 410073, China · Laboratory of Digitizing Software for Frontier Equipment, National University of Defense Technology, Changsha 410073, China · College of Computer Science and Technology, National University of Defense Technology, Changsha 410073, China +2

Neural Surrogate ModelingSpatiotemporal ForecastingPDE Surrogate ModelingComputational Fluid DynamicsOOD Generalization
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Feb 19, 2026

Multi-material Multi-physics Topology Optimization with Physics-informed Gaussian Process Priors

Machine learning (ML) has been increasingly used for topology optimization (TO). However, most existing ML-based approaches focus on simplified benchmark problems due to their high computational cost, spectral bias, and difficulty in handling complex physics. These limitations become more pronounced in multi-material, multi-physics problems whose objective or constraint functions are not self-adjoint. To address these challenges, we propose a framework based on physics-informed Gaussian processes (PIGPs). In our approach, the primary, adjoint, and design variables are represented by independent GP priors whose mean functions are parametrized via neural networks whose architectures are particularly beneficial for surrogate modeling of PDE solutions. We estimate all parameters of our model simultaneously by minimizing a loss that is based on the objective function, multi-physics potential energy functionals, and design-constraints. We demonstrate the capability of the proposed framework on benchmark TO problems such as compliance minimization, heat conduction optimization, and compliant mechanism design under single- and multi-material settings. Additionally, we leverage thermo-mechanical TO with single- and multi-material options as a representative multi-physics problem. We also introduce differentiation and integration schemes that dramatically accelerate the training process. Our results demonstrate that the proposed PIGP framework can effectively solve coupled multi-physics and design problems simultaneously -- generating super-resolution topologies with sharp interfaces and physically interpretable material distributions. We validate these results using open-source codes and the commercial software package COMSOL.

Xiangyu Sun, Shirin Hosseinmardi, Amin Yousefpour +1

Department of Mechanical and Aerospace Engineering, University of California, Irvine · Department of Civil and Environmental Engineering, University of California, Irvine

Topology OptimizationPhysics-Informed MLPDE Surrogate Modeling
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Feb 17, 2026

Flowers: A Warp Drive for Neural PDE Solvers

We introduce Flowers, a neural architecture for learning PDE solution operators built entirely from multihead warps. Aside from pointwise channel mixing and a multiscale scaffold, Flowers use no Fourier multipliers, no dot-product attention, and no convolutional mixing. Each head predicts a displacement field and warps the mixed input features. Motivated by physics and computational efficiency, displacements are predicted pointwise, without any spatial aggregation, and nonlocality enters only through sparse sampling at source coordinates, one per head. Stacking warps in multiscale residual blocks yields Flowers, which implement adaptive, global interactions at linear cost. We theoretically motivate this design through three complementary lenses: flow maps for conservation laws, waves in inhomogeneous media, and a kinetic-theoretic continuum limit. Flowers achieve excellent performance on a broad suite of 2D and 3D time-dependent PDE benchmarks, particularly flows and waves. A compact 17M-parameter model consistently outperforms Fourier, convolution, and attention-based baselines of similar size, while a 150M-parameter variant improves over recent transformer-based foundation models with much more parameters, data, and training compute.

Till Muser, Alexandra Spitzer, Matti Lassas +2

Department of Mathematics and Computer Science, University of Basel, Basel, Switzerland · Department of Mathematics and Statistics, University of Helsinki, Helsinki, Finland · Simons Chair in Computational and Applied Mathematics and Earth Science, Rice University, Houston, TX, USA

Neural PDE SolversPDE Surrogate ModelingPDE Operator LearningNeural Operators
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Feb 16, 2026

Learning Data-Efficient and Generalizable Neural Operators via Fundamental Physics Knowledge

Recent advances in scientific machine learning (SciML) have enabled neural operators (NOs) to serve as powerful surrogates for modeling the dynamic evolution of physical systems governed by partial differential equations (PDEs). While existing approaches focus primarily on learning simulations from the target PDE, they often overlook more fundamental physical principles underlying these equations. Inspired by how numerical solvers are compatible with simulations of different settings of PDEs, we propose a multiphysics training framework that jointly learns from both the original PDEs and their simplified basic forms. Our framework enhances data efficiency, reduces predictive errors, and improves out-of-distribution (OOD) generalization, particularly in scenarios involving shifts of physical parameters and synthetic-to-real transfer. Our method is architecture-agnostic and demonstrates consistent improvements in normalized root mean square error (nRMSE) across a wide range of 1D/2D/3D PDE problems. Through extensive experiments, we show that explicit incorporation of fundamental physics knowledge significantly strengthens the generalization ability of neural operators. We will release models and codes at https://sites.google.com/view/sciml-fundemental-pde.

Siying Ma, Mehrdad M. Zadeh, Mauricio Soroco +3

Simon Fraser University · Georgia Institute of Technology

PDE Surrogate ModelingNeural OperatorsPhysics-Informed Neural OperatorsData-Efficient LearningOOD Generalization
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Feb 16, 2026

PDE foundation models are skillful AI weather emulators for the Martian atmosphere

We show that AI foundation models that are pretrained on numerical solutions to a diverse corpus of partial differential equations can be adapted and fine-tuned to obtain skillful predictive weather emulators for the Martian atmosphere. We base our work on the Poseidon PDE foundation model for two-dimensional systems. We develop a method to extend Poseidon from two to three dimensions while keeping the pretraining information. Moreover, we investigate the performance of the model in the presence of sparse initial conditions. Our results make use of four Martian years (approx.~34 GB) of training data and a median compute budget of 13 GPU hours. We find that the combination of pretraining and model extension yields a performance increase of 34.4% on a held-out year. This shows that PDEs-FMs can not only approximate solutions to (other) PDEs but also anchor models for real-world problems with complex interactions that lack a sufficient amount of training data or a suitable compute budget.

Johannes Schmude, Sujit Roy, Liping Wang +10

IBM Research · NASA Marshall Space Flight Center, Huntsville, Al, USA · Earth System Science Center, University of Alabama in Huntsville, Al, USA +1

PDE Foundation ModelsWeather ForecastingPDE Surrogate ModelingPDE Operator LearningClimate Science
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Feb 16, 2026

Adjoint-based shape optimization of a ship hull using a Conditional Variational Autoencoder (CVAE) assisted propulsion surrogate model

Adjoint-based shape optimization of ship hulls is a powerful tool for addressing high-dimensional design problems in naval architecture, particularly in minimizing the ship resistance. However, its application to vessels that employ complex propulsion systems introduces significant challenges. They arise from the need for transient simulations extending over long periods of time with small time steps and from the reverse temporal propagation of the primal and adjoint solutions. These challenges place considerable demands on the required storage and computing power, which significantly hamper the use of adjoint methods in the industry. To address this issue, we propose a machine learning-assisted optimization framework that employs a Conditional Variational Autoencoder-based surrogate model of the propulsion system. The surrogate model replicates the time-averaged flow field induced by a Voith Schneider Propeller and replaces the geometrically and time-resolved propeller with a data-driven approximation. Primal flow verification examples demonstrate that the surrogate model achieves significant computational savings while maintaining the necessary accuracy of the resolved propeller. Optimization studies demonstrate that neglecting the propulsion system can result in hull designs whose performance is inferior to that of the initial shape when subsequently validated using a numerically resolved propulsor. In contrast, the proposed method produces shapes that actually achieve more than an 8% reduction in resistance.

Moloud Arian Maram, Georgios Bletsos, Thanh Tung Nguyen +3

J.M. Voith SE & Co. KG, Alexanderstrasse 2, Heidenheim, 89522, Baden-Württemberg, Germany · Institute for Fluid Dynamics and Ship Theory, Hamburg University of Technology, Am Schwarzenberg-Campus 4, Hamburg, 21073, Germany

PDE Surrogate ModelingComputational Fluid Dynamics
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Feb 16, 2026

Solving Inverse Parametrized Problems via Finite Elements and Extreme Learning Networks

We develop an interpolation-based modeling framework for parameter-dependent partial differential equations arising in control, inverse problems, and uncertainty quantification. The solution is discretized in the physical domain using finite element methods, while the dependence on a finite-dimensional parameter is approximated separately. We establish existence, uniqueness, and regularity of the parametric solution and derive rigorous error estimates that explicitly quantify the interplay between spatial discretization and parameter approximation. In low-dimensional parameter spaces, classical interpolation schemes yield algebraic convergence rates based on Sobolev regularity in the parameter variable. In higher-dimensional parameter spaces, we replace classical interpolation by extreme learning machine (ELM) surrogates and obtain error bounds under explicit approximation and stability assumptions. The proposed framework is applied to inverse problems in quantitative photoacoustic tomography, where we derive potential and parameter reconstruction error estimates and demonstrate substantial computational savings compared to standard approaches, without sacrificing accuracy.

Erik Burman, Mats G. Larson, Karl Larsson +1

PDE Surrogate ModelingPDE Inverse Problems
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Feb 16, 2026

GenPANIS: A Latent-Variable Generative Framework for Forward and Inverse PDE Problems in Multiphase Media

Inverse problems and inverse design in multiphase media, i.e., recovering or engineering microstructures to achieve target macroscopic responses, require operating on discrete-valued material fields, rendering the problem non-differentiable and incompatible with gradient-based methods. Existing approaches either relax to continuous approximations, compromising physical fidelity, or employ separate heavyweight models for forward and inverse tasks. We propose GenPANIS, a unified generative framework that preserves exact discrete microstructures while enabling gradient-based inference through continuous latent embeddings. The model learns a joint distribution over microstructures and PDE solutions, supporting bidirectional inference (forward prediction and inverse recovery) within a single architecture. The generative formulation enables training with unlabeled data, physics residuals, and minimal labeled pairs. A physics-aware decoder incorporating a differentiable coarse-grained PDE solver preserves governing equation structure, enabling extrapolation to varying boundary conditions and microstructural statistics. A learnable normalizing flow prior captures complex posterior structure for inverse problems. Demonstrated on Darcy flow and Helmholtz equations, GenPANIS maintains accuracy on challenging extrapolative scenarios - including unseen boundary conditions, volume fractions, and microstructural morphologies, with sparse, noisy observations. It outperforms state-of-the-art methods while using 10 - 100 times fewer parameters and providing principled uncertainty quantification.

Matthaios Chatzopoulos, Phaedon-Stelios Koutsourelakis

Technical University of Munich, Professorship of Data-driven Materials Modeling, School of Engineering and Design, Boltzmannstr. 15, 85748 Garching, Germany · Munich Data Science Institute (MDSI - Core member), Garching, Germany

PDE Inverse ProblemsPhysics-Informed Generative ModelingInverse DesignPDE Surrogate Modeling
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Feb 10, 2026

Stabilizing Physics-Informed Consistency Models via Structure-Preserving Training

We propose a physics-informed consistency modeling framework for solving partial differential equations (PDEs) via fast, few-step generative inference. We identify a key stability challenge in physics-constrained consistency training, where PDE residuals can drive the model toward trivial or degenerate solutions, degrading the learned data distribution. To address this, we introduce a structure-preserving two-stage training strategy that decouples distribution learning from physics enforcement by freezing the coefficient decoder during physics-informed fine-tuning. We further propose a two-step residual objective that enforces physical consistency on refined, structurally valid generative trajectories rather than noisy single-step predictions. The resulting framework enables stable, high-fidelity inference for both unconditional generation and forward problems. We demonstrate that forward solutions can be obtained via a projection-based zero-shot inpainting procedure, achieving consistent accuracy of diffusion baselines with orders of magnitude reduction in computational cost.

Che-Chia Chang, Chen-Yang Dai, Te-Sheng Lin +2

Institute of Artificial Intelligence Innovation National Yang Ming Chiao Tung University Hsinchu, Taiwan · Department of Applied Mathematics National Yang Ming Chiao Tung University Hsinchu, Taiwan · Department of Applied Mathematics National Yang Ming Chiao Tung University Hsinchu, Taiwan National Center for Theoretical Sciences National Taiwan University Taipei, Taiwan

Physics-Informed Generative ModelingPDE Surrogate ModelingFew-Step Diffusion SamplingPhysics-Informed MLConsistency Models
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Feb 4, 2026

Transolver-3: Scaling Up Transformer Solvers to Industrial-Scale Geometries

Deep learning has emerged as a transformative tool for the neural surrogate modeling of partial differential equations (PDEs), known as neural PDE solvers. However, scaling these solvers to industrial-scale geometries with over 10810^8 cells remains a fundamental challenge due to the prohibitive memory complexity of processing high-resolution meshes. We present Transolver-3, a new member of the Transolver family as a highly scalable framework designed for high-fidelity physics simulations. To bridge the gap between limited GPU capacity and the resolution requirements of complex engineering tasks, we introduce two key architectural optimizations: faster slice and deslice by exploiting matrix multiplication associative property and geometry slice tiling to partition the computation of physical states. Combined with an amortized training strategy by learning on random subsets of original high-resolution meshes and a physical state caching technique during inference, Transolver-3 enables high-fidelity field prediction on industrial-scale meshes. Extensive experiments demonstrate that Transolver-3 can handle meshes with over 160 million cells, achieving impressive performance across three challenging simulation benchmarks, including aircraft and automotive design tasks. Code is available at https://github.com/thuml/Transolver-3.

Hang Zhou, Haixu Wu, Haonan Shangguan +4

School of Software, BNRist, Tsinghua University, China.

Efficient Neural Network InferenceNeural PDE SolversTransformer Neural OperatorPDE Surrogate ModelingPDE Operator LearningNeural Operators
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Jan 23, 2026

SFO: Learning PDE Operators via Spectral Filtering

Partial differential equations (PDEs) govern complex systems, yet neural operators often struggle to efficiently capture the long-range, nonlocal interactions inherent in their solution maps. We introduce Spectral Filtering Operator (SFO), a neural operator that parameterizes integral kernels using the Universal Spectral Basis (USB), a fixed, global orthonormal basis derived from the eigenmodes of the Hilbert matrix in spectral filtering theory. Motivated by our theoretical finding that the discrete Green's functions of shift-invariant PDE discretizations exhibit spatial Linear Dynamical System (LDS) structure, we prove that these kernels admit compact approximations in the USB. By learning only the spectral coefficients of rapidly decaying eigenvalues, SFO achieves a highly efficient representation. Across six benchmarks, including reaction-diffusion, fluid dynamics, and 3D electromagnetics, SFO achieves state-of-the-art accuracy, reducing error by up to 40% relative to strong baselines while using substantially fewer parameters.

Noam Koren, Rafael Moschopoulos, Kira Radinsky +1

Department of Computer Science Technion - Israel Institute of Technology · Department of Computer Science Princeton University

PDE Surrogate ModelingPDE Operator LearningSpectral MethodsNeural Operators
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Dec 29, 2025

PGOT: A Physics-Geometry Operator Transformer for Complex PDEs

While Transformers have demonstrated remarkable potential in modeling Partial Differential Equations (PDEs), modeling large-scale unstructured meshes with complex geometries remains a significant challenge. Existing efficient architectures often employ feature dimensionality reduction strategies, which inadvertently induces Geometric Aliasing, resulting in the loss of critical physical boundary information. To address this, we propose the Physics-Geometry Operator Transformer (PGOT), designed to reconstruct physical feature learning through explicit geometry awareness. Specifically, we propose Spectrum-Preserving Geometric Attention (SpecGeo-Attention). Utilizing a ``physics slicing-geometry injection" mechanism, this module incorporates multi-scale geometric encodings to explicitly preserve multi-scale geometric features while maintaining linear computational complexity O(N)O(N). Furthermore, PGOT dynamically routes computations to low-order linear paths for smooth regions and high-order non-linear paths for shock waves and discontinuities based on spatial coordinates, enabling spatially adaptive and high-precision physical field modeling. PGOT achieves consistent state-of-the-art performance across four standard benchmarks and excels in large-scale industrial tasks including airfoil and car designs.

Zhuo Zhang, Xi Yang, Ying Miao +5

National University of Defense Technology · Peking University · National University of Singapore +2

Neural PDE SolversPDE Surrogate ModelingGeometric Representation LearningPDE Operator LearningNeural Operators
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Dec 9, 2025

Spectral Embedding via Chebyshev Bases for Robust DeepONet Approximation

Deep Operator Networks (DeepONets) have emerged as a powerful framework for data-driven operator learning, providing flexible surrogates for nonlinear mappings arising in partial differential equations (PDEs). However, the standard trunk network, which operates directly on raw spatial or spatiotemporal coordinates through fully connected layers, often struggles to represent sharp gradients, boundary layers, and other non-periodic solution structures on bounded domains. To address these limitations, we introduce the Spectral-Embedded Deep Operator Network (SEDONet), a novel DeepONet architecture in which the trunk is driven by a fixed Chebyshev spectral dictionary instead of coordinate inputs. This non-periodic spectral embedding provides a principled inductive bias for bounded domains, enabling the learned operator to capture fine-scale features that are difficult for Fourier-based or MLP-only trunks to represent. SEDONet is evaluated on the 2-D Poisson equation, 1-D Burgers' equation, 1-D advection-diffusion equation, Allen-Cahn equation, Lorenz-96 chaotic system, and Darcy flow, covering elliptic, hyperbolic, parabolic, chaotic, and multiscale problems. Across all benchmarks, SEDONet consistently achieves the lowest or statistically comparable relative L2L^2 errors among DeepONet, FEDONet, and SEDONet, with improvements of up to 54% over the baseline DeepONet and consistent gains over Fourier-embedded variants on bounded, non-periodic problems. Energy spectrum analyses further demonstrate that SEDONet more accurately preserves intermediate- and high-frequency solution structures. The proposed framework provides a simple, parameter-neutral modification to DeepONets, offering a robust and computationally efficient spectral approach for surrogate modeling of nonlinear operators in scientific computing.

Muhammad Abid, Omer San

Department of Mechanical and Aerospace Engineering, University of Tennessee, Knoxville, TN 37996, USA.

PDE Surrogate ModelingPDE Operator LearningSpectral MethodsDeep Operator Networks
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Dec 4, 2025

Efficient Generative Transformer Operators For Million-Point PDEs

We introduce ECHO, a transformer-operator framework for generating million-point PDE trajectories. While existing neural operators (NOs) have shown promise for solving partial differential equations, they remain limited in practice due to poor scalability on dense grids, error accumulation during dynamic unrolling, and task-specific design. ECHO addresses these challenges through three key innovations. (i) It employs a hierarchical convolutional encode-decode architecture that achieves a 100 ×\times spatio-temporal compression while preserving fidelity on mesh points. (ii) It incorporates a training and adaptation strategy that enables high-resolution PDE solution generation from sparse input grids. (iii) It adopts a generative modeling paradigm that learns complete trajectory segments, mitigating long-horizon error drift. The training strategy decouples representation learning from downstream task supervision, allowing the model to tackle multiple tasks such as trajectory generation, forward and inverse problems, and interpolation. The generative model further supports both conditional and unconditional generation. We demonstrate state-of-the-art performance on million-point simulations across diverse PDE systems featuring complex geometries, high-frequency dynamics, and long-term horizons.

Armand Kassaï Koupaï, Lise Le Boudec, Patrick Gallinari

Sorbonne Université, CNRS, ISIR, 75005 Paris, France · Criteo AI Lab, Paris, France

PDE Surrogate ModelingTransformer Neural OperatorNeural OperatorsPDE Inverse Problems
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Oct 15, 2025

Conditional Clifford-Steerable CNNs for PDE Modeling

We introduce Conditional Clifford-Steerable CNNs (C-CSCNNs), a unified framework that incorporates equivariance to arbitrary pseudo-Euclidean groups and significantly improves the expressivity of standard CSCNNs. We show that the kernel basis of the standard formulation is incomplete, limiting model capacity. To address this, we augment the kernels with equivariant representations of the input feature field. We derive the equivariance constraint for these input-dependent kernels and show how it can be solved efficiently via implicit parameterization. We empirically validate on multiple PDE forecasting tasks, including fluid dynamics and relativistic electrodynamics, where our method consistently outperforms standard CSCNNs and performs on par with state-of-the-art baselines.

Bálint László Szarvas, Maksim Zhdanov

University of Amsterdam · 2AMLab.

Dynamic ConvolutionPDE Surrogate ModelingEquivariant Neural NetworksConvolutional Neural Networks
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Sep 19, 2025

A Flow-rate-conserving CNN-based Domain Decomposition Method for Blood Flow Simulations

This work aims to predict blood flow with non-Newtonian viscosity in stenosed arteries using convolutional neural network (CNN) surrogate models. An alternating Schwarz domain decomposition method is proposed which uses CNN-based subdomain solvers. A universal subdomain solver (USDS) is trained on a single, fixed geometry and then applied for each subdomain solve in the Schwarz method. Results for two-dimensional stenotic arteries of varying shape and length for different inflow conditions are presented and statistically evaluated. One key finding, when using a limited amount of training data, is that incorporating a physics-aware constraint, as, in our case, flow rate conservation, into the USDS improves the prediction accuracy and convergence behavior of the Schwarz method compared to a purely data-driven USDS. As the USDS is a data-driven, inexact subdomain solver, admissible parameter ranges for the geometry and inflow configurations must be defined and tested.

Simon Klaes, Axel Klawonn, Natalie Kubicki +4

Department of Mathematics and Computer Science, University of Cologne, Germany · Center for Data and Simulation Science, University of Cologne, Germany · Institute for Advanced Simulation (IAS-2), Forschungszentrum Jülich, Germany +1

PDE SolvingPDE Surrogate ModelingDomain Decomposition MethodsPhysics-Informed MLConvolutional Neural NetworksComputational Fluid Dynamics
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Jul 21, 2025

Blending data and physics for reduced-order modeling of systems with spatiotemporal chaotic dynamics

While data-driven techniques are powerful tools for reduced-order modeling of systems with chaotic dynamics, great potential remains for leveraging known physics (i.e. a full-order model (FOM)) to improve predictive capability. We develop a hybrid reduced order model (ROM), informed by both data and FOM, for evolving spatiotemporal chaotic dynamics on an invariant manifold whose coordinates are found using an autoencoder. This approach projects the vector field of the FOM onto the invariant manifold; then, this physics-derived vector field is either corrected using dynamic data, or used as a Bayesian prior that is updated with data. In both cases, the neural ordinary differential equation approach is used. We consider simulated data from the Kuramoto-Sivashinsky and complex Ginzburg-Landau equations. Relative to the data-only approach, for scenarios of abundant data, scarce data, and even an incorrect FOM (i.e. erroneous parameter values), the hybrid approach yields substantially improved time-series predictions.

Alex Guo, Michael D. Graham

Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison WI 53706, USA

Reduced-Order ModelingChaotic Time-Series PredictionPDE Surrogate ModelingLatent Dynamics Modeling
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Jun 23, 2025

DPG loss functions for learning parameter-to-solution maps by neural networks

We develop, analyze, and experimentally explore residual-based loss functions for machine learning of parameter-to-solution maps in the context of parameter-dependent families of partial differential equations (PDEs). Our primary concern is on rigorous accuracy certification to enhance the prediction capability of the resulting deep neural network reduced models. This is achieved by the use of variationally correct loss functions. Through one specific example of an elliptic PDE, details for establishing the variational correctness of a loss function from an ultraweak Discontinuous Petrov Galerkin (DPG) discretization are worked out. Despite the focus on the example, the proposed concepts apply to a much wider scope of problems, namely problems for which stable DPG formulations are available. The issue of high-contrast diffusion fields and ensuing difficulties with degrading ellipticity are discussed. Both numerical results and theoretical arguments illustrate that for high-contrast diffusion parameters the proposed DPG loss functions deliver much more robust performance than simpler least-squares losses.

Pablo Cortés Castillo, Wolfgang Dahmen, Jay Gopalakrishnan

PDE SolvingPDE Surrogate ModelingRobust Loss FunctionsPDE Operator LearningPhysics-Informed ML
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May 19, 2025

Surrogate Modeling of 3D Rayleigh-Benard Convection with Equivariant Autoencoders

The use of machine learning for modeling, understanding, and controlling large-scale physics systems is quickly gaining in popularity, with examples ranging from electromagnetism over nuclear fusion reactors and magneto-hydrodynamics to fluid mechanics and climate modeling. These systems - governed by partial differential equations - present unique challenges regarding the large number of degrees of freedom and the complex dynamics over many scales both in space and time, and additional measures to improve accuracy and sample efficiency are highly desirable. We present an end-to-end equivariant surrogate model consisting of an equivariant convolutional autoencoder and an equivariant convolutional LSTM using GG-steerable kernels. As a case study, we consider the three-dimensional Rayleigh-B'enard convection, which describes the buoyancy-driven fluid flow between a heated bottom and a cooled top plate. While the system is E(2)-equivariant in the horizontal plane, the boundary conditions break the translational equivariance in the vertical direction. Our architecture leverages vertically stacked layers of D4D_4-steerable kernels, with additional partial kernel sharing in the vertical direction for further efficiency improvement. We demonstrate significant gains in sample and parameter efficiency, as well as a better scaling to more complex dynamics. The accompanying code is available under https://github.com/FynnFromme/equivariant-rb-forecasting.

Fynn Fromme, Hans Harder, Christine Allen-Blanchette +1

Lamarr Institute for Machine Learning and Artificial Intelligence and Karlsruhe Institute of Technology · Lamarr Institute for Machine Learning and Artificial Intelligence and Department of Computer Science at Paderborn University · Department of Mechanical and Aerospace Engineering Center for Statistics and Machine Learning Princeton University +1

AutoencodersPDE Surrogate ModelingEquivariant Neural NetworksConvolutional AutoencoderComputational Fluid Dynamics
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May 14, 2025

Latent Evolution Operator (LEO): State-to-State Forecasting of Parametric PDEs

Solving time-dependent parametric partial differential equations (PDEs) with high-fidelity solvers is expensive in multi-query settings. This motivates reduced-order models in latent space. Existing methods are typically either (i) recurrent latent dynamics models, which require step-by-step integration and accumulate error over long horizons, or (ii) neural operators, which enable direct prediction but are usually trained from initial conditions and do not explicitly enforce generalization from intermediate states. We introduce the Latent Evolution Operator (LEO), a parameterized map that takes a state at an arbitrary time, together with physical parameters and a forecast horizon, and predicts the future state in a single latent-space evaluation. Under standard manifold and regularity assumptions, finite-time evolution operators admit an encoder-propagator-decoder decomposition. We approximate this structure using neural networks trained on state pairs sampled across anchor times and horizons. We evaluate the method on the 1D Burgers' equation, a 2D advection-diffusion system, and the shallow-water equations. The model produces accurate predictions across parameters and time horizons, achieves significant speedups compared to Autoencoder-LSTM baselines, and maintains accuracy when initialized from intermediate states. These results indicate that learning finite-time evolution operators in latent space provides an effective alternative to recurrent latent dynamics models and operator learning methods trained only from initial conditions.

Khalid Rafiq, Wenjing Liao, Aditya G. Nair

Department of Mechanical Engineering, University of Nevada, Reno, Reno, USA · School of Mathematics, Georgia Institute of Technology, Atlanta, USA

PDE Surrogate ModelingPDE Operator LearningLatent Dynamics Modeling
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Mar 25, 2025

Fast localized urban microclimate emulator: wind and temperatures in unseen urban morphologies

Urban microclimate, encompassing wind and temperature fields shaped by building geometry, strongly affects building energy use, pedestrian wind comfort, pollutant dispersion, the urban heat island, and public health. Conventional Computational Fluid Dynamics (CFD) is computationally prohibitive for rapid assessments, while many deep learning approaches require extensive training data and struggle with generalization to unseen configurations. In this work, we present the Fast Localized Urban Microclimate Emulator (FLUME), a rapid, data-efficient, and geometry-aware framework based on a Fourier neural operator for predicting three-dimensional wind and temperature fields. FLUME assumes that, under prescribed inflow and thermal forcing, much of the spatial variation of these mean fields is controlled by surrounding building geometry. The framework introduces a Multi-Directional Distance Feature (MDDF), which captures geometry over adaptive, visibility-defined spatial scales. By decomposing simulations of only 23 urban blocks into smaller 3D patches enriched with precomputed MDDF information, FLUME enables learning from limited CFD data. The model achieves mean absolute errors of 0.2 m/s for streamwise velocity and 0.19∘^{\circ}C for temperature on unseen urban configurations. A deep ensemble provides a practical proxy for epistemic uncertainty, and conformal prediction transforms these estimates into calibrated prediction intervals. Ensemble spread is positively related to local prediction error, with greater uncertainty in roof-level shear layers, building wakes, and vertical velocity near the ground. These results indicate FLUME's potential for rapid scenario assessment in urban design and urban climate studies.

Shaoxiang Qin, Theodore Potsis, Dongxue Zhan +3

Department of Building, Civil and Environmental Engineering, Cetner Zero Energy Building Studies, Concordia University, Montreal, Canada · School of Computer Science, McGill University, Montreal, Canada · Mohamed bin Zayed University of Artificial Intelligence, Abu Dhabi, United Arab Emirates

PDE Surrogate ModelingComputational Fluid Dynamics
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Mar 24, 2025

Residuals Are Not Enough: Limits of Physics-Informed Pre-Training for Scientific Foundation Models

Scientific foundation models (SciFMs) aim to learn generalizable representations of physical systems governed by partial differential equations (PDEs), enabling transfer across tasks and domains. While physics-informed methods, which leverage PDE residuals as supervisory signals, have shown promise in scientific machine learning (SciML) for improving accuracy and reducing data requirements, their potential in the context of SciFMs remains relatively unexplored. In this evaluation study, we investigate whether (and how) physics-informed pre-training improves the generalization, robustness, and data efficiency of SciFMs. We conduct systematic experiments across a diverse set of PDEs, ranging from simple problems with periodic boundary conditions to more challenging systems such as the Navier-Stokes equations and non-periodic geometries. Our results show that physics-informed pre-training provides clear benefits in nice,'' e.g., structured, well-aligned settings: it enhances generalization and reduces data dependence, compared to data-only pre-training. However, these advantages diminish significantly as the downstream tasks become harder,'' e.g., as they involve discontinuities or deviate from the pre-training distribution. In complex or structurally different problems, such as those involving new boundary conditions or PDE operators, physics-informed models may perform only on par with---or even worse---than data-driven baselines. While residual-based pre-training helps in idealized regimes, realizing broadly transferable SciFMs will likely require subtler spatiotemporal inductive biases and more principled integration of physical knowledge into model architectures.

Serge Kotchourko, Amin Totounferoush, Michael W. Mahoney +1

University of Stuttgart, Germany · ICSI, LBNL, and University of California, Berkeley, USA

PDE Surrogate ModelingPhysics-Informed ML
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