Classical numerical solvers for partial differential equations (PDEs) are computationally expensive to solve repeatedly across varying initial conditions, motivating the need for learned surrogates. In this paper, we propose a trainable Neural Cellular Automata (NCA) based surrogate model for learning long time PDE dynamics. Rather than mapping an entire initial field to a full trajectory in one shot, our proposed model learns a small, local, homogeneous update rule that is applied identically and repeatedly at every grid cell, mirroring the locality of differential operators. We benchmark this framework against three baselines: PDE - Net, a modified physics-informed neural network (PINN), and a Fourier Neural Operator (FNO), on five canonical PDEs (heat, advection, Burgers, Allen - Cahn, and Fisher - KPP), evaluated at temporal domain two times beyond the training temporal domain. The proposed model achieves the lowest long-horizon relative errors on the majority of the experiments.
Abdolmehdi Behroozi, Chaopeng Shen, Daniel Kifer +1cs.LG
Neural operators provide fast surrogates for partial differential equation (PDE) solvers, but their reliability can degrade for high-dimensional spatial inputs and inverse or repeated inference. State-only training constrains solution values but not the learned input--output response. We study sensitivity-constrained neural operators (SC-NOs), which augment standard training with sampled solver-derived Jacobian supervision. Selected sensitivities from differentiable solvers or discrete adjoints are matched during training, allowing response information to be amortized across minibatches without imposing the full Jacobian at every update. We evaluate SC-NO on advection--diffusion and RANS--Spalart--Allmaras benchmarks, input-dimensionality scaling tests, long-horizon autoregressive rollout, and a shallow-water Tohoku tsunami source-inversion case. Sensitivity supervision improves forward prediction and yields larger gains in gradient-based inverse reconstruction of distributed fields. Scaling experiments show an improved accuracy--cost tradeoff for high-dimensional gridded inputs, while ablations indicate that state values and Jacobian information provide complementary supervision. In the tsunami case, SC-FNO reconstructs gridded seafloor deformation from sparse early gauge observations and forecasts subsequent wave propagation in a near-real-time proof-of-concept workflow. These results support sampled sensitivity supervision as a practical way to improve neural PDE surrogates when forward accuracy, inverse stability, robustness, and computational cost must be considered together.
Neural operators provide fast surrogate models for approximating operators between function spaces, but their predictions often lack uncertainty quantification. We develop a split conformal framework to guarantee that a calibrated pointwise band around the neural operator output contains the true solution on at least a $1-γ$ fraction of the evaluation domain, with probability at least $1-α$ over test and calibration inputs, where $α,γ\in(0,1)$. Our method reduces a normalized residual field to its spatial $(1-γ)$-quantile and computes a scaling factor using a held-out calibration dataset. We prove marginal coverage guarantees for measurable residual fields defined on arbitrary probability spaces, covering both continuum domains and fixed discretizations. Under mild assumptions on the data distribution, we show that the coverage conditional on the calibration set follows a Beta distribution, which we verify with numerical experiments on Darcy flow and Navier--Stokes equations, where our calibration yields bands consistently tighter than existing corrections while retaining the target coverage.
Neural operators provide efficient surrogates for spatiotemporal PDE systems, but purely data-driven formulations often accumulate substantial errors during long-horizon autoregressive prediction and may fail to exploit available governing-equation structure. Existing approaches incorporate physics primarily through residual-based training objectives or PDE-specific architectural constraints, which can introduce optimization difficulties or limit architectural generality. In this work, we introduce a representation-level approach to physics integration in which a feed-forward Gaussian splatting (FFGS) representation serves as a continuous interface between discretized solution fields and governing operators. The FFGS representation reconstructs the state as a continuous Gaussian field with closed-form spatial derivatives, allowing available physical PDE operators to be integrated directly within the learned evolution map without introducing a physics-residual loss. We evaluate the framework across two- and three-dimensional PDE systems, including advection, diffusion, nonlinear self-advection, and reaction dynamics. Over long-horizon autoregressive rollouts, the proposed framework reduces relative $\ell_2$ error by $1.5\times$--$2.2\times$ compared with the strongest purely data-driven baseline across the benchmark suite, while consistently improving spectral fidelity. The framework also remains effective when the governing equations are partially known, demonstrating robustness to incomplete physics. These results demonstrate that continuous field representations can provide a practical interface for incorporating known physical structure into generic neural-operator surrogates.
Recent mesh-based simulation advances have, in no small part, relied on neural surrogates of two distinct families: global models that route information through a small set of latent tokens, and local models that perform message passing across mesh edges. Consistent with both classes is the inability to perform beyond low-dimensional problems and small-scale or oversimplified meshes, the simulation regimes where industrial problems reside. Our work shows this explicitly and presents a unified formulation. In global approaches, latent-token attention acts as a spatial low-pass filter, while local message passing lacks the global reach necessary to propagate information across large mesh spaces. Viewed through the error, the two operators are the halves of a multigrid cycle: one corrects errors at the lower end of the spectrum, the other at the higher end, and neither can do the other's job. We introduce Read-Write-Relax (RWR), which interleaves latent attention with message-passing relaxation under a unified formulation. The interleaved processor lowers error across the entire spectrum, making RWR the most accurate model in nearly every comparison across our industrial and public benchmarks. It is also markedly data-efficient in the scarce-data regimes, accurate on the engineering quantities of interest, and scales full-field predictions to challenging, large-scale problems.
Neural operators have emerged as efficient surrogates for time-dependent physical systems governed by partial differential equations (PDEs), but their future-state predictions are often conditioned only on observed states and static problem descriptors. For control or optimization, however, body motion, inflow, or forcing are prescribed for the query without being determined solely by the observed state. We introduce the Spatiotemporal Conditional Operator (STCO) for prescribed-condition operator learning (PCOL), a common interface that supplies prescribed target-time condition fields to heterogeneous backbone architectures while retaining their architecture-specific core computation and context pathways. Its condition interface combines Flow-Aware Graph Leaf (FAGL) with Dual-Site Feature-wise Linear Modulation (DSFiLM). Non-learned FAGL uses vorticity from the final observed frame to construct a fixed-cardinality adaptive partition, then co-locates the observed history and target-time condition fields at its regional coordinates. DSFiLM injects separate motion, inflow, and force routes before and after operator computation through current-feature-driven slot- and channel-wise gates. We evaluate twelve matched backbone architectures with different existing physical and temporal inputs. The immersed-boundary computational fluid dynamics (CFD) benchmark spans prescribed motion, inflow disturbances, body-force actuation, and morphology. Across twelve matched backbones, three regimes, and two lead ranges, STCO yields mean paired reductions of 31.1% in relative-L2 field error and 24.7% in normalized pressure-derived load error. It also lowers longer-lead field error for 11 backbones, while interventions on individual condition groups produce measurable prediction changes for every group evaluated.
Selecting the optimal neural-operator prediction during deployment is challenging when high-fidelity reference solutions are unavailable. We demonstrate that under a squared Hilbert-space loss, ranking a finite model library depends strictly on the low-dimensional span of candidate differences, allowing us to score all models simultaneously using a single anchor-based linearized response of the governing equation. This shared physical diagnostic accurately recovered over 99.6\% of pairwise preferences and 99.0\% of optimal checkpoints across diverse Fourier and convolutional operator libraries for fluid, reaction-diffusion, and wave dynamics. Furthermore, the corrected physical proxy frequently outperformed the best individual candidates, and we establish computable sufficient conditions that rigorously certify exact decisions for strongly monotone discretizations. By exploiting the local dynamical response rather than raw defect magnitude, this framework enables the reliable and highly efficient deployment of scientific surrogates without requiring ground-truth data.
Daniel Musekamp, Boshra Ariguib, Andrei Manolache +1cs.LG
Foundation models for time-dependent partial differential equations (PDEs) are trained on large and diverse collections of physical systems and can generalize effectively to new downstream tasks. After fine-tuning on only a few trajectories from a target domain, they can achieve strong accuracy in low-data regimes. However, these models are typically large and computationally intensive, limiting their usefulness as fast surrogates for numerical solvers. We propose Teacher Rollout Extension (TREX), a knowledge distillation framework that transfers the predictive capability of a pretrained foundation model into a compact and efficient student. Starting from a fine-tuned teacher, TREX augments limited downstream data by generating long synthetic trajectories through teacher rollouts, optionally with periodic noise injection. This procedure samples from the teacher-induced rollout distribution without requiring explicit knowledge of the initial-condition distribution, while exposing the student to long-horizon states and local recovery behavior around states encountered during autoregressive prediction. The student can further incorporate task-specific inductive biases, such as equivariance, that the teacher does not necessarily enforce. We evaluate TREX on multiple PDE benchmarks. The resulting students can match or surpass the teacher's accuracy while reducing the number of parameters by several orders of magnitude and achieving more than an order-of-magnitude speedup in inference.
Full self-attention is a strong token mixer for PDE surrogates on irregular domains, but its quadratic cost limits its use on high-resolution problems. Efficient latent-attention models such as the Fast Low-rank Attention Routing Engine (FLARE) avoid that cost by routing all N tokens through M << N learned latent queries, but those queries are parameters: once trained, the same learned query templates serve every input. We remove this restriction with FLARE++, a low-rank attention architecture with dynamic token routing. FLARE++ reuses FLARE's own encoder to build its routing queries: learned latent seeds drive one extra encode call that gathers the N input tokens into M input-conditioned queries, and those queries then determine how the same tokens are compressed and redistributed. This preserves FLARE's explicit low-rank factorization and linear O(NM) complexity, and expresses the complete routing operation with standard scaled dot-product attention (SDPA) calls alone. We also provide a multi-GPU context-parallel implementation that shards input tokens across devices without ever gathering the full token sequence on one of them. FLARE++ is competitive across a set of standard PDE surrogate benchmarks, improving on fixed-query FLARE by 24% on average, and it gains 2.3 points of average accuracy on Long Range Arena.
Neural operators provide fast surrogates for time-dependent partial differential equations (PDEs) by applying a learned evolution operator recursively to its own predictions, but this autoregressive rollout feeds every prediction error back as input, so local errors accumulate. Existing rollout-training strategies reduce the mismatch between training inputs and self-generated states, yet their supervision still measures only the absolute discrepancy from the ground-truth trajectory. Such supervision is therefore uninformative about whether the operator has overcome the long-horizon failure behaviors it exhibited earlier during optimization. We propose history-enriched rollout training (HERO), which augments conventional absolute trajectory supervision with relative supervision derived from the model's optimization history. HERO ranks detached candidate rollouts from a periodically refreshed lagged operator, the current model, and a perturbed input by rollout error, spectral discrepancy, energy drift, and error growth, and selects the strongest failure trajectory as reference. This reference enters a margin-based objective as a fixed comparison baseline, inducing a bounded, sample-dependent reweighting of the ground-truth rollout gradient rather than an independent gradient direction, which we further analyze theoretically. Experiments on nine PDE benchmarks with spectral and attention-based backbones show that HERO consistently improves long-horizon accuracy, stable rollout length, and out-of-distribution robustness at no inference-time cost. These results indicate that history-enriched relative supervision is effective for stabilizing long-horizon autoregressive prediction.
Zixuan Shen, Bingchuan Wang, Zhi Wang +1cs.LG cs.AI
Most neural partial differential equation (PDE) surrogates learn how fields evolve after a grid has already been chosen. However, before any operator is applied, the grid has already determined how modeling capacity is allocated across space, resolution, and spectral bandwidth. We argue that this hidden design choice should itself be learnable, leading to a question different from standard operator learning: can a surrogate learn where resolution should exist before predicting field evolution? We formulate adaptive discretization as a physics-constrained conditional generation problem over valid mesh displacements. The success of diffusion models in PDE field prediction suggests their potential for learning adaptive discretizations under similar structured constraints. This leads to a two-stage diffusion framework: Stage 1 learns an r-adaptive displacement mesh conditioned on the observed dynamics, while Stage 2 predicts the solution evolution from the mesh-informed representation. The mesh generator is regularized by physics-aware proxy channels, geometric validity constraints, and local spectral concentration so that adaptation remains physically interpretable and numerically legal. Across five PDE regimes, the results show that diffusion-based learned discretization is competitive with adaptive-mesh and reduced-order baselines, with particularly strong gains in regimes where fixed or handcrafted allocation is insufficient. The main conclusion is not that there exists a universal optimal mesh rule, but that discretization should be learned in a regime-dependent manner: different spatial and spectral structures favor different allocation behaviors. This reframes adaptive meshing for neural PDE solvers from a solver-specific heuristic into a generative representation-learning problem.
Christian Jimenez-Beltran, Aretha L. Teckentrup, Antonio Vergari +1cs.LG
Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.
Oriol Vendrell-Gallart, Nima Negarandeh, Ramin Bostanabadcs.LG cs.AI
Neural operators provide fast surrogates for PDEs but their deterministic predictions limit their use in tasks requiring uncertainty quantification (UQ), especially under geometric variability. Existing approaches primarily model uncertainty in network parameters, largely overlooking the geometry-aware representations learned by the operator itself. We propose REEF-GP (Residual on Embedded Features Gaussian Process), a post-hoc UQ framework that fits a GP to the residuals of a frozen neural operator whose internal embeddings define the kernel feature space. Rather than learning a separate feature map, REEF-GP adapts the operator's intrinsic coordinate-feature representations to construct geometry-aware uncertainties. To ensure stability and scalability on unstructured domains, REEF-GP incorporates spectral-normalized projections, heteroscedastic geometry-aware noise, and efficient subset-based training that avoids restrictive low-rank approximations. Across five PDE benchmarks with varying geometries, REEF-GP preserves predictive accuracy while achieving calibrated uncertainty estimates competitive with deep ensembles but at a fraction of their cost. Our approach remains robust under geometric distribution shift, with uncertainty concentrating in physically meaningful regions (e.g., shock fronts). Our results demonstrate that accurate and scalable post-hoc UQ for neural operators can be achieved directly in their learned feature space, offering a practical alternative to parameter-centric approaches.
Neural operators are widely used as surrogate solution maps for partial differential equations (PDEs), but full-size models can be costly to store, deploy, and evaluate in many-query scientific workflows. This work introduces Operator Boosting, a stagewise residual-learning framework for constructing compact neural-operator surrogates directly, rather than training a large model and compressing it afterward. Starting from the empirical mean predictor in normalized output coordinates, the method trains a sequence of tiny same-family neural operators on residual fields and incorporates each correction through validation-selected shrinkage. We instantiate the framework with Fourier neural operators (FNOs), DeepONets, and convolutional neural operators (CNOs), and compare boosted tiny stacks against full-size monolithic baselines across one-, two-, and three-dimensional PDE benchmarks from PDEBench, APEBench, and The Well. Across 30 dataset-architecture pairs, 21 show positive mean accuracy gains and 17 have positive confidence intervals, while all boosted stacks reduce trainable parameter count by approximately 72-95%. Best-model comparisons show empirical Pareto improvements on 7 of 10 completed PDE benchmarks, including two-dimensional Navier-Stokes, shallow-water dynamics, Darcy flow, one-dimensional transport and reaction systems, and three-dimensional compressible Navier-Stokes. These results show that Operator Boosting often improves the empirical accuracy-parameter Pareto frontier of neural PDE surrogates, while also exposing PDE- and architecture-dependent regimes where residual boosting fails to offset compression.
Handi Zhang, Adrienne M. Propp, Brooks Kinch +2cs.LG math.NA physics.comp-ph
Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation. In this work, we construct data-driven reduced-order models that serve as structure-preserving, real-time surrogates. Remarkably, the exterior calculus that imposes physical conservation structure also exposes topological structure that we use to build a Gaussian process (GP) representation of uncertainty in state-flux relationships, ultimately yielding a Dirichlet-to-Neumann map for quantities of interest with closed-form expressions for posterior uncertainty. We specifically propose structure-preserving $H(\mathrm{div})$--$L^2$ subspaces of conventional Raviart--Thomas and $dgP_0$ elements prescribed by a lightweight transformer. Reduced-order dynamics consistent with this subspace are learned by posing a conservation law in which a GP describes the fluxes between volumes. This work hinges on a novel interface between mixed FEM spaces and GP regression; when training is posed as the optimal recovery problem (ORP), the resulting GP regression can be written as an optimization problem with equality constraints that impose a conservation structure, amenable to a fast Schur-complement training strategy. The trained model can then be solved in real time with closed-form estimators for boundary fluxes driven by prescribed Dirichlet data. The paper includes RKHS posterior error bounds for linear functionals to support uncertainty quantification, as well as numerical experiments demonstrating the accuracy of the posterior distribution as a surrogate for error estimation.
Pengqing Shi, Jie Yin, Stephen Tierney +1cs.LG cs.AI
Fourier neural operators (FNOs) are effective and efficient surrogates for approximating solutions of PDEs and generalize across discretizations. However, owing to the reliance on frequency truncation to maintain learning efficiency of FNOs, empirical studies suggest that FNOs exhibit spectral bias toward low-frequency information, which may hinder the learning capability especially for certain PDEs with strong high-frequency oscillations. To address this limitation, we propose SirenFNO, a novel framework that leverages sinusoidal representation networks (SIRENs) to learn implicit neural representations and performs mode-wise kernel parameterization. Our SIREN parameterization learns a full-grid spectrum with a constant and discretization-independent parameter count, thereby eliminating the need for frequency truncation. We further extend SirenFNO with functional tensor decompositions to enhance parameter and learning efficiency. Empirical results show that our SirenFNO consistently outperforms FNO with approximately $4$ to $15$ times parameter reductions with preserved discretization invariance, and our functional decomposition variants obtain performance improvements with a maximum of $73$ times fewer parameters across multiple PDE benchmarks.
Pierre Cesar, Sofya Dymchenko, Abhishek Purandare +1cs.LG cs.AI
Data-driven PDE surrogates are trained with data produced by numerical PDE solvers. However, when the surrogate's goal is to generalize across a wide range of PDE configurations (e.g., initial conditions and physical coefficients), generating a representative training set is non-trivial. Uniform sampling of configuration parameters often under-represents trajectories exhibiting challenging dynamics, leading to high prediction errors and large error variance in the trained surrogate. Online training, where data generation and surrogate training are coupled, offers a natural advantage by allowing solver parameters to be steered on-the-fly. To efficiently exploit this capability, we introduce Online Generative Active Sampling (OGAS), an active learning method that reactively learns the relationship between configuration parameters and surrogate performance to control the sampling distribution. OGAS trains a fast diffusion model in parallel to the surrogate to act as a conditional sampler, mapping a surrogate-derived difficulty signal (e.g., loss or uncertainty) to configuration parameters. By actively drawing target signals from a prior biased toward high difficulty, OGAS continuously steers data generation toward challenging regimes without delaying the training workflow. We evaluate OGAS across 2D PDEs with distinct challenging dynamics (Kuramoto-Sivashinsky, Navier-Stokes, Gray-Scott) and up to 308 parameters, using multiple surrogate architectures. Across all settings, OGAS consistently improves tail statistics, yielding substantial reductions in errors above the 99th percentile and overall error dispersion compared to uniform sampling. While prioritizing challenging trajectories introduces a trade-off with average error, OGAS effectively ensures worst-case reliability of trained surrogates with negligible wall-time overhead.
In this paper, we propose a perturbation-based conformal prediction framework for uncertainty quantification in operator learning, with a focus on the 2D Navier--Stokes equations. While neural operators provide fast surrogates for expensive PDE solvers, they do not by themselves provide calibrated uncertainty for spatiotemporal field predictions. Our approach wraps a trained Fourier Neural Operator (FNO) with split conformal prediction and constructs the local uncertainty scale by comparing the predictions of two operators trained on nearly identical datasets: one on the original labels and one on labels perturbed by small Gaussian noise. We consider this procedure in the data-scarce regime, where the total label budget is fixed and methods that require a separate uncertainty network must divide training data between multiple models. On the 2D Navier--Stokes benchmark, the perturbation-based method produces substantially narrower conformal bands than existing methods under matched total data budgets while maintaining the target simultaneous coverage. These results suggest that perturbation sensitivity is a practical and sample-efficient uncertainty proxy for conformalized neural operators.
Neural operator surrogates (NO) approximate PDE solutions orders of magnitude faster than numerical solvers, but suffer from spectral bias: high-frequency content is systematically attenuated, limiting reliability where fine-scale structure matters. Sparse sensor measurements of the field are often available too, offering pointwise accuracy without spectral distortion but covering only a small fraction of the domain. We address this by treating NO predictions as auxiliary observations in a diffusion posterior sampling framework. Our method, FreqNO-DPS (https://github.com/niccoloperrone/FreqNO-DPS), combines an unconditional score-based diffusion prior, trained on high-fidelity simulations, with diffusion posterior sampling (DPS) conditioned on sparse observations and guided by a frozen neural operator. Naive integration reintroduces the surrogate's spectral bias; we resolve this with a closed-form, spectrally shaped guidance score that weights the surrogate by its frequency-dependent accuracy and needs no denoiser backpropagation. A distribution-free analysis bounds the approximation error across the frequency-diffusion-time plane and shows the guidance's frequency dependence is preserved regardless of distributional assumptions. On 3D elastic wavefield prediction at 5% and 2% sensor coverage, the method reaches near-zero spectral bias across all bands, where both the surrogate and sensor-only DPS show systematic high-frequency attenuation. Isotropic guidance, the natural baseline, improves pointwise accuracy but carries the bias into the posterior nearly intact, confirming that frequency-dependent calibration is essential, not merely beneficial. The framework needs only paired surrogate/reference data and exploits no problem-specific structure beyond the residual's approximate spectral diagonality, verifiable for new surrogates via the coherence diagnostic we provide.
Sungwon Kim, Juho Song, Seungmin Shin +3cs.LG cs.AI
Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field, which is essential for PDE dynamics, computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://github.com/sung-won-kim/EqGINO
Multiphysics simulation is critical for system-technology co-optimization (STCO) in chiplet-based design, but repeated finite-element solutions of PDE-governed problems are computationally expensive in parametric design exploration. This paper proposes a variational matrix-learning Fourier network (VMLFN) for efficient parametric multiphysics surrogate modeling. VMLFN constructs a log-space sine neural representation with randomly sampled spectral frequencies, frequency-dependent decay regulation, and embedded Dirichlet boundary conditions. With fixed hidden-layer parameters, the output-layer weights are determined by reformulating the governing PDEs into variational weak forms and enforcing the stationarity condition of the resulting energy functional. This converts physics-informed training into a linear matrix-solving problem, requiring only first-order derivatives and avoiding both high-order automatic differentiation and penalty-coefficient tuning. A heuristic frequency-scanning algorithm is further introduced to select a problem-adaptive maximum frequency that covers the dominant spectral range of the target problem. The proposed method is validated on heat conduction, solid mechanics, and Helmholtz wave propagation problems. Results from five benchmark cases demonstrate that VMLFN delivers accurate full-field predictions with substantial speedup over conventional physics-informed neural networks and repeated finite-element simulations.