computational fluid dynamics engineers

Abstract: Physics informed machine learning provides a framework to study and simulate fluid dynamics, potentially at a fraction of the computational cost of traditional numerical methods, with the goal of improving the explainability, accuracy and robustness of purely data driven machine learning methods. In this work, we extend the hard constraint projection (HCP) method developed by Chen et al. [Journal of Computational Physics, 445, 110624, 2021] from a linear partial differential equation (PDE) to a nonlinear PDE: the 1D Burgers' equation. To strictly impose a discrete approximation of the governing equation, the Burgers' equation is first locally discretised (using a finite difference stencil) then decomposed into a constraint matrix and a prediction matrix. Using tools from linear algebra, the constraint matrix is used to construct a projection matrix. A physics informed neural network (PINN) [Raissi et al. Journal of Computational Physics, 378, 686, 2019] is used to predict the velocity, and a final unlearnable layer projects the velocity prediction to the hyperplane of exact solutions to a discretised form of the Burgers' equation. Our initial results indicate that the HCP-PINN initially trains similarly to an equivalent PINN, and as the PINN loss plateaus, the HCP-PINN loss continues to decline. When tested on a previously unseen uniform grid of points covering the domain, the HCP-PINN exhibits higher accuracy, converging to a data error approximately an order of magnitude lower than the comparable PINN. We also observe that the inclusion of the HCP layer results in better observance of the governing PDE. Our findings suggest that the HCP-PINN can be more robust to the selection of physics collocation points, and less dependent on collocation point quantity.

Abstract: Full-order surrogates for high-dimensional nonlinear flows are often unnecessary when applications require only selected degrees of freedom. We propose reduced-order models that bypass full-state reconstruction by deploying graph neural networks (GNNs) directly on coarse meshes. Applied to parameterized 2D/3D confined cylinder flows and an unevenly heated cavity over Reynolds/Rayleigh-number ranges, the models generalize to unseen conditions and accurately predict sparse probe locations and integrated quantities. Coarse-mesh GNNs match or outperform finer-mesh surrogates while reducing training time and memory, even for 3D chaotic dynamics. A dynamics-informed adaptive sampling strategy guided by frequency-spectrum variations reduces maximum errors by an order of magnitude versus uniform sampling at negligible cost. Coarse-mesh training also makes noise-augmented multi-step unrolling practical, improving long-horizon autoregressive predictions. The approach outperforms parametric DMD, sparse MLPs, U-Nets, and Fourier neural operators at lower cost, and enables system identification and state estimation from sparse observations. These results show that coarse-mesh representations, adaptive sampling, and noise-augmented unrolled training form an efficient framework for reduced-order modeling of parameterized unsteady flows without solver-resolution reconstruction.

Abstract: Generative AI offers new approaches to turbulence problems in which incomplete observations or unresolved d.o.f. admit multiple physically plausible solutions. Potential applications include stochastic closures, super-resolution, data assimilation, uncertainty quantification, and the generation of Eulerian and Lagrangian flow ensembles. However, turbulence is not a conventional image-generation problem. Its multiscale dynamics, intermittency, extreme events, rough velocity fields and intrinsically stochastic transport make visual realism, pointwise error, and low-order spectral agreement insufficient measures of physical fidelity. We examine where generative AI provide novel capabilities with emphasis on diffusion models, score-based methods, and related probability-transport formulations. We discuss their use in unconditional generation, probabilistic reconstruction, reduced-order modeling, temporal evolution, and mesh-free representations. We argue that validation must address turbulence properties: energy transfer, structure functions, anomalous scaling, pdf tails, coherent structures, conservation laws, temporal consistency, ensemble diversity and generalization. Finally, we discuss potential limitations in validation, baseline, data availability and reproducibility, and the need for a benchmark ecosystem combining open data, standardized challenges, hidden tests, physics-aware metrics, and documented failures. This paper serves as a bridge between two communities. For AI practitioners, we provide a fair and accessible introduction to turbulence, essential for appreciating the challenges posed by the field and for assessing the physical relevance of generative models. For turbulent practitioners, we provide an introduction to the key technological aspects of Generative AI, clarifying what these tools actually do, and where their potential and current limitations lie.

Abstract: Physics-informed machine learning has become a major direction in predictive modeling of fluid dynamics, combining governing physics with learned representations. Yet prevailing formulations neither guarantee that small PDE-residual losses imply small solution errors nor scale effectively with increasing problem size. Here we present the neural basis method (NBM) as a new approach for Navier--Stokes dynamics. NBM is built on a ``representation-then-projection'' principle: fixed neural bases define the representation space, while projection of the governing equations determines the expansion coefficients. The same bases define common coordinates for the parametric solution manifold, recasting operator learning as a parameter-to-coefficient mapping and enabling scalability by removing explicit spatial dependence. For incompressible flow, NBM yields a velocity-only formulation whose residual provides an a posteriori velocity-error estimate, establishing a certified, data-free training objective for coefficient learning. Theoretical analysis and numerical experiments demonstrate the accuracy, efficiency, generalization, and scalability of NBM, with substantial improvements over baselines.

Abstract: Reliable feedback is essential for coding agents to develop programs for partial differential equations (PDEs). Yet evaluating these programs on new PDE problems often requires expensive reference computations, while fixed datasets restrict the range of experiments. We introduce Generator-Agent-Verifier (GAV), a scientific experimentation environment that makes new PDE problems verifiable by construction. The Generator learns a distribution of continuous reference solutions using data from numerical simulations or experimental measurements to represent a target physical regime. Using the method of manufactured solutions, it works backward from the generated reference solutions to construct matching PDE problems without a separate numerical solve. The Agent designs experiments, investigates failures, and iteratively improves its program. The Verifier evaluates candidate programs against the reference solutions and provides numerical feedback on accuracy and computational cost. This feedback can also guide the generation of new problems that probe the current program's weaknesses. We provide a theoretical analysis of evaluation reliability and guided development. Experiments on Navier-Stokes and Vlasov-Poisson-type equations across different data sources and regimes demonstrate the effectiveness of GAV. In particular, on the numerical Navier-Stokes task, GAV reduces the mean test error of three existing PDE agents by more than an order of magnitude relative to their original setups. Code is available at https://github.com/PotatoJnny/PDE-GAV.

Abstract: We present a local and sparse kernel method for learning the solution operators of incompressible flows. It builds on our earlier property-preserving kernel method, whose global output reconstruction and dense operator regression scale poorly. Our method replaces the global output reconstruction by local divergence-free interpolants with divergence-free polynomials of any degree, solved in parallel on the GPU. These interpolants are divergence free, periodic on periodic domains, and, with a multiscale kernel, approach Kolmogorov statistics under refinement. A compactly supported kernel, positive semidefinite in any input dimension, makes the operator regression sparse. Its support radius, and hence the sparsity, is fitted to data, and optional affine polynomials in the input capture global trends. Operator Lagrange weights join the two. They cost one sparse solve per new input and act on the training fields before the output reconstruction, so their local coefficients are never formed. We show that, unlike direct evaluation, Lagrange evaluation does not amplify solve errors by the cancellation among spatial coefficients. On ten fluid benchmarks, validation selects sparse matrices nearly everywhere, with densities that mostly decrease as the training set grows, and affine augmentation lowers the error by more than an order of magnitude for forced isotropic turbulence. These sparse models are at least as accurate as our earlier dense method and more accurate than neural operators. Lagrange evaluation is as accurate as direct evaluation with local output reconstructions, and up to nearly three orders of magnitude more accurate with global ones. We also present GPU timings and storage.

Abstract: Poisson equations frequently appear in various fields, such as mathematics, physics and informatics. Solving Poisson equation, however, is challenging. Traditional methods are not data-specific, although have high certainty. They require a large number of iterations due to the CFL numerical stability. In contrast, deep learning methods are data-driven and more efficient, but require accurate training data and suffer from heavy computation. To tackle these issues, we propose a wavelet-inspired Poisson solver with 24 trainable scalars. The proposed network has several advantages. First, it is compact. It has four independent $5\times5$ kernels, each represented by six parameters, leading to 24 scalars in total. Such compact format can be deployed on most devices. Second, thanks to the loop design, it achieves higher accuracy than previous methods. A residual loop reuses the wavelet block without increasing its parameters. Numerical experiments confirm that such loop indeed improves the solving accuracy. On 10000 images, one, two, and three loops of the wavelet block lead to PSNRs of $47.27$, $74.14$, and $100.74$ dB, respectively. Third, the proposed method is computationally fast. Thanks to the wavelet transform, the proposed method has linear computation complexity, leading to high computation performance. In short, we propose a novel looped wavelet neural network with compactness, accuracy and efficiency for solving Poisson equations. Our method can be applied in various fields, such as computational fluid dynamics, image reconstruction, biomedical engineering, electromagnetic field simulation.

Abstract: Rayleigh-Bénard convection (RBC) is a model for turbulent flow and challenging to simulate by direct numerical simulation (DNS). Adequate resolution of all relevant length scales requires very fine grids in space and stability restrictions can dictate small step sizes. In this paper, we investigate the use of parallel spectral deferred correction (SDC) as a high-order time-stepping method to reduce wall-clock times of direct numerical simulation of RBC. Performance results on JUSUF (CPUs) and JUPITER (GPUs) with two different codes show parallel SDC can offer some concurrency along the temporal axis plus larger maximum stable time steps. Taken together, this allows for a reduction of wall-clock time required for simulations over one free-fall time by having to compute fewer steps and being able to mitigate the higher cost per time step through temporal parallelization.

Abstract: Recovering divergence-free velocity fields from sparse and corrupted observations requires reconciling physical consistency, expressive representations, and robustness to missing data. We introduce DFK-Former, a set-to-field transformer that reconstructs divergence-free velocity fields from sparse, noisy, and irregularly sampled 3D observations. The model is inherently invariant to the number and ordering of input samples and predicts the parameters of a divergence-free kernel representation, producing continuous, mesh-free velocity fields that satisfy incompressibility exactly by construction rather than approximately through soft constraints or projection operators. Unlike existing divergence-free kernel approaches, which estimate kernel coefficients via a separate optimization for each field, DFK-Former predicts these coefficients directly in a single forward pass. This eliminates costly iterative fitting while providing a learned prior that enables accurate reconstruction even when observations are insufficient to uniquely determine the field. To enhance representational power, we introduce adaptive and anisotropic divergence-free kernels that preserve exact incompressibility guarantees while capturing more complex flow structures. Extensive experiments across varying levels of sparsity, noise, and occlusion, including transfer to real Direct Numerical Simulation (DNS) turbulence data, demonstrate substantial gains in both accuracy and efficiency. DFK-Former reduces endpoint error by up to 4.6x compared to per-field divergence-free-kernel optimization, while reconstructing each field in 7.5 ms instead of 9.8 s, yielding a speedup of more than three orders of magnitude. These results establish direct, feed-forward prediction of divergence-free kernel parameters as a practical and effective paradigm for physically consistent velocity-field reconstruction from sparse observations.

Abstract: Learning solution operators for partial differential equations (PDEs) requires models that can represent spatial structure across grids and scales. This becomes especially important in time-dependent problems, where the learned operator is often used autoregressively: each predicted state is fed back as input to predict future states. In this setting, small spatial errors can be repeatedly propagated through the learned dynamics, leading to instability and drift, vitiating long-term solution fidelity. We propose Mesh-Free Convolutions (MFCs), filters defined in continuous space and discretized only at evaluation time. This allows the same learned filters to be applied across resolutions. Rather than imposing a grid-dependent stencil or a fixed spectral cutoff, MFCs learn smooth scale-dependent filtering and include directional terms for transport-like behavior. Across fluid-dynamics and weather-forecasting benchmarks, MFC-based models produce stable long-horizon rollouts, transfer reliably across resolutions, and better preserve long-time statistics. These results suggest that continuous, mesh-free filtering is a useful inductive bias for PDE operator learning, especially in autoregressive prediction.

Abstract: Physics-Informed Neural Networks (PINNs) are a widely used data-free method for solving Partial Differential Equations (PDEs) using machine learning. With recent advances in Generative Adversarial Networks (GANs), adversarial learning has shown strong capabilities for modeling complex data-driven problems; however, the use of GANs in deterministic physics-informed PDE solutions remains limited. In this work, we first identify limitations of standard PINNs for solving PDEs, including spectral bias, loss imbalance, and optimizer stagnation. We then propose Generative Adversarial Physics-Informed Neural Networks (Gen-PINNs), a unified deterministic residual-adversarial framework designed to improve data-free solutions of PDEs with sharp or shock-front behavior. The generator learns the underlying PDE solution using dynamically weighted physics-informed loss components, while separate discriminators evaluate complementary PDE residual features against ideal zero-residual states. The framework further develops and adapts several methodological components, including a Fourier representation for resolving high-frequency spatial content, an orthonormal spectral diagnostic for quantifying frequency-dependent solution errors, and a modified gradient-based dynamic weighting system for physics, initial-condition, boundary-condition, and adversarial loss objectives. Gen-PINNs is tested against standard PINNs on nonlinear and higher-order PDEs, including the Burgers, Allen-Cahn, and Kuramoto-Sivashinsky equations. The results demonstrate substantial improvements in accuracy and convergence across sharp-front, stiff, and higher-order PDE solutions, highlighting the potential of deterministic residual-adversarial learning as an effective approach for solving challenging nonlinear PDEs.

Abstract: A natural strategy for inverse problems with scarce labelled data is to transfer relational structure learned from abundant forward-simulation data. We show this strategy fails systematically, even when it satisfies the standard theoretical justification for why structure should help. We prove that approximate structure provides estimation-error benefits whenever the edge error satisfies $Δ< n^2 - kn$, reducing sample complexity from $O(n^2)$ to $O(kn+Δ)$. Structure learned via Neural Relational Inference (NRI) from dynamics prediction satisfies this condition, yet on a source-localisation task across 180 CFD-simulated hydrogen-leak scenarios and 180 acoustic scenarios, it degrades performance by 116% and 201% relative to a flexible, task-optimised attention baseline, while a physics-based prior (Green's function) degrades by only 69-72%. Four independent lines of evidence show this is not a tuning failure: NRI improves only 0.5% when given 18x more training data (versus 16.6% for the task-optimised baseline, $p<0.001$); performance is insensitive to the NRI edge threshold across a wide range; the dynamics-learned graph overlaps the task-optimal graph on only 6% of edges; and two further dynamics-derived structure estimators (correlation- and mutual-information-based) show no measurable benefit over a structure-free baseline, with the correlation-based estimator performing markedly worse. We formalise this gap as a statement about approximation error that the edge-accuracy condition cannot control, and we provide a lightweight transferability test (Jaccard similarity against a partially-observed target-task graph) that separates successful from failed transfer in all four domain/structure pairs we evaluate, using under an hour of computation and 15-20% of target-domain data; we present this as a heuristic calibrated on few cases, not a validated general threshold.

Abstract: Given incomplete measurements of a single physical field in a coupled system with unknown parameters, can we infer its full physical state and identify the underlying parameters? This problem is challenging because multiple coupled fields must be reconstructed simultaneously from limited observations of only one, while the system parameters are unknown. In this work, we propose a machine learning framework for full-field reconstruction and parameter identification of unknown physical systems from sparse observations of a single physical field. Specifically, the cross-attention encoder propagates sparse sensor observations onto a regular grid to construct a sensor-conditioned latent representation, while a Fourier neural operator (FNO) decoder captures global spatial dependencies to reconstruct all coupled physical fields. The network parameters and unknown physical parameters are jointly optimized by minimizing observation losses, governing equation residuals, and boundary/initial condition constraints. The proposed approach is validated on two- and three-dimensional lid-driven cavity flows, a two-dimensional cylinder wake, and a two-dimensional non-ideal magnetohydrodynamics problem, demonstrating the recovery performance of unobserved fields and physical parameters from incomplete observations.

Abstract: State-of-the-art neural operators scale to complex meshes via slice-and-process architectures, yet many rely on linear compatibility scores for latent tokenization. Under common feature normalization, such scores are equivalent to isotropic Euclidean clustering, while without normalization they induce unbounded linear decision regions. In both cases, they lack slice-specific anisotropic locality, which can lead to redundant and entangled latent slices. To address this, we propose Metric-Enhanced Token Routing Operator (METRO), a geometry-aware routing mechanism that replaces linear projection with a learnable Mahalanobis metric. By enabling each latent slice to learn a local anisotropic tensor, METRO shapes receptive fields into exponentially localized, oriented ellipsoids that naturally align with flow features like boundary layers and wakes. As a drop-in replacement, METRO yields consistent improvements across both Transformer and Mamba backbones. Empirically, our method achieves substantial performance gains on irregular domains, outperforming baselines on both standard PDE benchmarks and complex industrial design tasks. Finally, METRO exhibits enhanced robustness in out-of-distribution regimes across varying Reynolds numbers and geometric configurations.

Abstract: Predicting how stochastic systems respond to changes in viscosity, reaction rates, or external forces requires costly simulations, motivating reusable learned models. Yet matching observed outcome distributions does not ensure accurate intervention responses. We introduce Tangent Schrödinger Bridge Matching (Tangent-SBM), which learns stochastic transports from endpoint observations and mechanistic sensitivities. It propagates parameter derivatives alongside trajectories and supervises them against supplied targets. For average-response targets, single-rollout squared error also penalizes response variability; our objective uses two independent rollouts to match the mean without this additional penalty. We establish conditions under which sensitivity accuracy bounds finite-change prediction error and decision regret. Across Gaussian, stochastic double-well, PDEBench reaction--diffusion, and stochastic Navier--Stokes systems, Tangent-SBM improves sensitivity and finite-change prediction over matched conditional-bridge baselines while maintaining comparable endpoint and distributional accuracy. Controls examine target correctness, response objectives, and simulator-budget allocation. To test decision usefulness, we evaluate calibrated viscosity selection in Navier--Stokes: Tangent-SBM reduces tracking error relative to taking no action on every evaluated task.

Abstract: We develop a closure modeling framework for identifying missing components of dynamical systems using Kernel Ridge Regression (KRR). The framework addresses two classes of closure problems: difference-equation closures arising in ODE and PDE settings, and algebraic closures arising from moment closure in kinetic equations. For the first class, we derive an error bound in an ODE setting that quantifies contributions from time integration, approximation of unresolved scales, and interpolation required to couple unresolved-scale effects to the resolved solver. Numerical experiments on the Lorenz-63 system and the Kuramoto-Sivashinsky equation demonstrate accurate long-horizon predictions and substantial improvements over an LSTM-based closure model. For the second class, we consider moment closure for a one-dimensional kinetic equation by modeling discrepancies between kinetic and macroscopic fluxes as a function of the resolved macroscopic variables. We compare global KRR models based on PCA coordinates with spatially local models. While the global model performs well for unimodal initial conditions, its accuracy deteriorates for bimodal initial conditions. Spatially local models with appropriate modeling inputs improve robustness and achieve higher predictive accuracy.

Abstract: Physics-informed computational methods usually optimize parameters within a functional representation whose structure is fixed in advance. This work proposes a Physics-Informed Method of Group Data Handling (PI-GMDH), in which representations of coupled physical fields are progressively constructed during solution. Candidate functional directions are evaluated through the first variation of the complete physical and observational objective, introduced in packages, and followed by block-coordinate damped Gauss-Newton coefficient optimization. The framework is demonstrated with tensor-product Chebyshev functions on the incompressible Navier-Stokes equations using a two-dimensional time-dependent Taylor-Green benchmark. Under the tested configuration, adaptive PI-GMDH reached validation and held-out test losses of 5.299e-19 and 5.296e-19 with 204, 201, and 175 active functions for u, v, and p. Complete degree-by-degree and all-terms PI-GMDH variants, together with selected PINN and KAN reference configurations, are used to examine the effect of structural construction policy. The results show that, for this controlled synthetic benchmark, selective progressive construction can provide a favorable combination of accuracy, representation size, and wall-clock time. The comparison is illustrative rather than a claim of universal superiority over alternative physics-informed approaches.

Abstract: Neural surrogates have emerged as fast alternatives to the numerical simulation of three-dimensional turbulence. However, training them at high resolution remains challenging, since the memory of full-field models grows with the resolution. In addition, full-resolution training data are expensive to simulate and store, and therefore scarce. We introduce ScaleSplit-NO (Scale-Split Neural Operator), which exploits the scale structure of turbulence with two neural operators: a Parent predicts the global coarse field at the next time step, and a Child predicts full-resolution local patches conditioned on this prediction. Neither model operates on the full-resolution field. The Child is pretrained alone and then attached to the Parent's coarse prediction through zero-initialized connections. On two complex high-resolution turbulence benchmarks, ScaleSplit-NO surpasses all competing baselines in both prediction accuracy and data efficiency. On the higher-resolution dataset JHTDB256 ($256^3$), its normalized mean squared error (NMSE) is 53% lower than that of the strongest baseline, and its training memory is 79% lower than that of the most memory-efficient baseline. We further demonstrate its effectiveness for urban wind prediction in a real district of Montreal on a $500\times150\times500$ grid, reducing one-step NMSE by 65.8% relative to the baseline. Moreover, swapping in a Parent trained on additional coarse fields improves prediction without retraining the Child, providing further accuracy gains at a small storage cost.

Abstract: Any-dimensional machine learning models, such as graph neural networks (GNNs), can be naturally trained and evaluated on inputs of different sizes and dimensions. Inspired by the GNN transferability literature, we show mathematical conditions under which a partial differential equation (PDE) learning-based solver can be trained in small dimensions and directly applied to solve a higher dimensional PDE in a zero-shot fashion. These conditions are based on symmetries in both the partial differential equation and the initial data. When the equations satisfy the symmetries but the data does not, which is the case for many PDEs arising from physics, we show that our theory gives a principled way of warm-starting low-dimensional PDE solvers for higher dimensional PDEs. We apply this method on the heat equation, Burgers' equation, and the compressible Navier--Stokes equations, improving the performance in both zero-shot and typical training regimes on high dimensional data. For example, we train a surrogate model on 2D Navier--Stokes data and achieve better results on 3D test data than a baseline surrogate model trained on 3D data, while only using 12$\%$ of the flops and 20$\%$ of the total data size.

Abstract: In scientific machine learning, physical fields governed by partial differential equations exhibit low-rank structure and scale invariance. When solving equations on coarse grids, missing information leads to the closure problem: modeling unresolved physics to recover lost dynamics. Although closure terms depend on grid resolution, they represent scale-invariant physical laws. A model truly learning physics should capture these mechanisms with low-rank parameterization rather than memorizing grid-specific patterns. Inspired by this, we propose the Scale-Invariant Neural Operator (SINO), which learns on normalized physical scales via a dual-branch architecture operating in spectral and spatial domains. SINO uses bottleneck MLPs to generate continuous convolution kernels, embedding an explicit low-rank inductive bias that concentrates more than 95 percent of variance in 2-3 modes, as validated by PCA across benchmarks, while drastically reducing parameters. This principled design yields 38 times steeper scaling law exponents than FNO, demonstrating superior parameter efficiency. We compare SINO with traditional models (U-Net, DeepONet), Transformer models (Transolver, Oformer, GK-Transformer), and frequency-domain models (FNO, AMFNO, UFNO) on closure problems spanning externally forced Burgers turbulence, decaying Burgers turbulence, KS turbulence, Kolmogorov-forced NS turbulence, and decaying NS turbulence. Experiments show SINO achieves 1.5-38 times error reduction and 2-23 times parameter efficiency over baselines, with superior scaling laws reflecting exceptional data efficiency from principled low-rank design. Code is available at https://github.com/AI4Science-WestlakeU/SINO.

Abstract: Surrogate models deployed on real physical systems rarely see data at fixed resolutions: sensor configurations vary across deployments and may evolve over time as sensing infrastructure changes. We introduce the Latent Twin Operator (LTO), a latent-space surrogate for time-evolving PDEs with a Convolutional Conditional Neural Process (ConvCNP)-style encoder and decoder that accepts a context set of $N$ sensor observations with arbitrary placement and can be queried at any resolution. A learned latent evolution map advances the encoded state directly between arbitrary time points, decoupling temporal evolution from the observation and query discretizations. We derive an explicit $\mathcal{O}(N^{-2/(3D)})$ rate for the context discretization error in spatial dimension $D$ under quasi-uniform refinement. We verify the predicted decay empirically on a 2D heat-equation benchmark. Across time-dependent PDE benchmarks, LTO achieves strong accuracy under one-step comparisons and transfers from native to coarser spatial resolutions with fixed parameters. On Navier--Stokes, its direct latent evolution further reduces error over longer prediction horizons relative to recursive evaluation.

Abstract: A clear link is established between conventional numerical methods and neural network approximations for solving one-dimensional scalar conservation laws. The focus is on the construction of an appropriate flux term in the case of convex flux functions for improving the classical schemes. The first neural network developed here is able to rediscover Godunov's method, while the second one emulates the behavior of a second-order slope-limiter function. In this way, by merging them, second-order reconstruction-based schemes can be developed. The networks presented here employ a minimal number of parameters, significantly reducing the complexity compared to previous approaches. These networks can also be linked consecutively to get a deep one corresponding to multiple time steps. Training them with an appropriate loss leads to stable schemes, improving even the classical methods without increasing their complexity.

Abstract: Neural surrogates are trained to predict 3D turbulent flows in place of direct numerical simulation (DNS). For chaotic flows, the goal is short-term pointwise accuracy followed by long-term physical and statistical fidelity. However, small prediction errors can carry a surrogate away from the flow's attractor. Off-attractor states are poorly represented in training data, leaving their evolution weakly constrained. The learned dynamics can then amplify deviations and lead to blow-up, freezing, or statistical drift. We propose off-attractor supervision (OAS) to supervise neural surrogates where they leave the attractor. OAS teaches the model how the true Navier-Stokes dynamics would evolve from these states. Each selected state is paired with its own future computed by DNS. Three generators select a few hundred states for relabeling. The first collects states from the surrogate's own rollouts. The second uses surrogate attacks to target freezing, excessive amplification, and violations of incompressibility and energy balance. The third perturbs training states along an amplified direction and a strongly damped random direction of the dynamics. All attacks run on the surrogate alone, and DNS relabeling is performed offline once per selected state. Experiments on $128^3$ turbulence show that OAS increases the median time to failure from 21 to 721 steps. The compared baselines achieve medians of at most 110 steps, and the advantage holds across training seeds. OAS also achieves the lowest pointwise error at step 15 and the best long-horizon statistics among the compared methods. OAS integrates physical models into neural simulation by extending supervision from fixed reference trajectories to states where the surrogate is likely to fail. This principle can guide the development of more reliable scientific surrogates when deployment takes models beyond the coverage of their training data.

Abstract: The widely used Transolver family of neural operators is based on physics-attention, which softly assigns the points of an unstructured mesh to a small number of slices, applies self-attention among the resulting tokens, and broadcasts the result back to the points. We provide a comprehensive empirical and theoretical analysis to elucidate the mechanisms which are responsible for model performance. To this end, we perform careful ablations on a challenging suite of nine 3D fluid dynamics benchmarks to find that replacing token attention with a constant linear map does not affect the accuracy. Thus, Transolver does not need a Transformer at all. However, removing the global mixing (slicing/deslicing) or doing it only once leads to performance collapse. We leverage the theory of averaging neural operators to explain and corroborate our findings by showing that just slicing/deslicing, in conjunction with pointwise MLPs, already suffices for universal approximation of continuous operators and attention is redundant in this context. Finally, we provide a novel FlashAttention-style efficient implementation of the key slicing/deslicing module of Transolver. This flashslice kernel streams slice and deslice over the points without materializing the heavy slice-weight tensor, while reproducing the best available implementation to floating point error. At the same time, it leads to very significant memory and compute savings, particularly at large slice counts.

Abstract: Many physical data assimilation (DA) workflows require smoothing methods that represent non-Gaussian posteriors over physical state variables, scale to high-dimensional simulators, train from observation windows alone, and remain compatible with calibration of the prescribed simulator. We introduce PR-Smoother, a simulator-preserving amortized smoother designed for this prescribed-simulator DA regime. Its key design principle is to keep the prescribed simulator explicit in both the evidence lower bound and the variational family: rather than learning replacement dynamics or a learned trajectory prior, PR-Smoother learns only future-conditioned corrections around the prescribed rollout. This yields an explicit non-Gaussian smoothing distribution over physical trajectories and supports joint state, parameter, and sensor-bias learning from observations alone. The variational family contains the exact smoother in deterministic and linear-Gaussian limits. Empirically, PR-Smoother captures multimodal posteriors in 4-dimensional Lorenz-96, remains accurate under ambiguous nonlinear observations and process noise in 40-dimensional Lorenz-96, and scales to joint state-parameter-bias inference in 16,384-dimensional Kolmogorov flow.

Abstract: Neural operators evaluate parametric partial differential equations cheaply but degrade sharply outside their training distribution. Physics-informed neural networks avoid dependence on labeled data, yet their optimization can be basin-fragile: when the governing residual admits multiple solutions, a PINN trained from scratch may converge to a physically incorrect state despite achieving a small residual. We show that these failure modes can be addressed jointly: an imperfect NO provides the structural prior needed to place a PINN in the correct solution basin, while the PDE residual refines the solution beyond the operator's accuracy. We introduce a three-stage framework that freezes the spatial basis of a physics-informed NO, extrapolates its solution branch to an out-of-distribution parameter using a polynomial continuation prior, and distills the resulting field into a fresh PINN. The NO need not be accurate at the target; it transfers solution-branch information, while PDE residual minimization in the PINN governs convergence. We evaluate the framework on three nonlinear PDEs: 1D viscous Burgers, 2D steady Allen-Cahn near a pitchfork bifurcation, and 2D steady lid-driven cavity flow. For Allen-Cahn, where the trivial solution satisfies the PDE residual exactly, a standard PINN collapses to the trivial zero branch, whereas distillation from the crude extrapolated operator recovers the non-trivial branch that matches the finite-difference reference. For the lid-driven cavity, extrapolating to a Reynolds number of Re = 3200 accelerates convergence to the correct physical state, achieving competitive accuracy using fewer parameters and optimization steps than recent literature baselines. These results establish a simple principle: an NO need not accurately predict the solution to be useful; it only needs to identify the correct basin from which PINN optimization can recover it.

Abstract: Pretraining a neural PDE surrogate can reduce the amount of new CFD data needed when geometry or modeled physics changes. However, it remains unclear how different components of distribution shift affect this benefit. We pretrain a surrogate on 254,909 RANS solutions from one airfoil family and fine-tune it on a new family under two target settings with matched freestream ranges: the same Spalart-Allmaras (SA) modeling and SA with added $e^N$ transition modeling. At $N=1000$, the pretrained model matches the accuracy of a model trained from scratch on $3.25\times$ as many samples for the same-SA target, but $2.58\times$ as many for the transition-modeled target. By $N=5000$, this ordering reverses ($1.56\times$ versus $1.86\times$). At $N=1000$, sampling more distinct airfoils lowers error on both targets, but only for the same-SA target is the gain increase larger than the observed draw-to-draw variation ($3.3\times$ to $4.0\times$). These results show that pretraining value depends jointly on target-data budget, target-data coverage, and whether source and target differ in modeled physics.

Abstract: We propose GPU algorithms for high-fidelity simulation of incompressible turbulent flows. Discretization in space is performed with H(div)-conforming high-order Raviart-Thomas finite elements for the velocity and an $L^2$-conforming discontinuous Galerkin approximation for the pressure. In time, a consistent splitting scheme based on higher-order BDF time stepping is used, with convection treated explicitly. In this scheme, a pressure Poisson equation and a symmetric reaction-diffusion-type equation for the velocity need to be solved in each time step. We develop a solution framework with fast matrix-free operator evaluation for all ingredients, combined with multigrid solvers for the Poisson problem, and propose a robust mixed-precision algorithmic framework. A key to mixed-precision efficiency is a least-squares projection to generate accurate initial guesses for the iterative linear solvers, enabling us to work with relative residual tolerances of $10^{-3}$. In this regime, running the solvers entirely in single precision leads to almost no change in overall iteration counts and maintains the crucial turbulence statistics, while showing up to $1.7\times$ speedup over pure double-precision simulations.

Abstract: A neural turbulence closure defines a new boundary-value problem, $R(U)=N(U)+F(U)=0$, with a coupled Jacobian $J(U)=N'(U)+F'(U)$, where $N$ is the original mean-flow operator and $F$ the learned closure. We establish two consequences of global tangent dissipation. For a monotone original operator, a positive uniform margin supplied by the original operator and closure together guarantees existence, uniqueness and a global inverse-sensitivity bound relating a posteriori solution error to the a priori residual. For a general original operator, a dissipative closure cannot worsen tangent dissipation, but this alone does not guarantee uniqueness. Tangent dissipation depends on both diffusion and reaction. We study two complementary ways to promote it: (1) an exact-integral construction enforcing non-negative tangent diffusion while leaving reaction unconstrained, and (2) a penalty on tangent-reaction violations at sampled states. Tangent diffusion enters the Jacobian, and non-negative secant eddy viscosity alone does not control its coercivity. We conduct tests with channel flow at $Re_τ=180$--$5200$, which provides a strongly monotone baseline. Both constrained closures reach accurate solutions in all 50 training-seed/Reynolds-number cases. At $Re_τ=1000$, we conduct tests with 10,000 starts for one fixed network per closure and we find one root for each constrained closure and multiple roots for the other closures. Although this does not prove uniqueness, it provides strong empirical evidence for uniqueness of the tested constrained closures. At $Re_τ=5200$, the construction and penalty reduce the reported inverse sensitivity relative to the original operator by approximately $372\times$ and $11\times$, respectively.

Abstract: We develop a hybrid modeling framework for coupling pre-trained numerics-informed neural networks (NINNs) with classical full order models (FOMs) using the overlapping Schwarz alternating method. We consider the two-dimensional advection-diffusion equation in the advection-dominated, Peclet-number 10^6 regime. We first demonstrate that, unlike the corresponding physics-informed neural network (PINN), a monolithic NINN can be accurately trained on our model problem without domain decomposition. We then employ overlapping multiplicative Schwarz as a deployment mechanism for coupling a pre-trained, subdomain-local NINN with a neighboring FOM, with the NINN weights held fixed throughout the Schwarz iteration. We consider two training approaches for the subdomain-local NINNs: a top-down approach, in which boundary data are obtained from a coupled Schwarz solve on the full domain with a FOM on each subdomain (FOM-FOM Schwarz), and a bottom-up approach, in which boundary traces are generated synthetically on the NINN subdomain without requiring any full-domain solves. The resulting hybrid NINN-FOM solutions agree closely with the corresponding FOM-FOM Schwarz solutions, with the top-down and bottom-up training approaches yielding comparable accuracy.

Abstract: The purpose of this paper is the identification of high-fidelity digital twin data models from numerical code outputs by non-intrusive techniques (i.e., not requiring Galerkin projection of the governing equations onto the reduced modes basis). In this paper the author defines the concept of the digital twin data model (DTM) as a model of reduced complexity that has the main feature of mirroring the original process behavior. The significant advantage of a DTM is to reproduce the dynamics with high accuracy and reduced costs in CPU time and hardware for settings difficult to explore because of the complexity of the dynamics over time. This paper introduces a new framework for creating efficient digital twin data models by combining two state-of-the-art tools: randomized dynamic mode decomposition and deep learning artificial intelligence. It is shown that the outputs are consistent with the original source data with the advantage of reduced complexity. The DTMs are investigated in the numerical simulation of three shock wave phenomena with increasing complexity. The author performs a thorough assessment of the performance of the new digital twin data models in terms of numerical accuracy and computational efficiency.

Abstract: Reaching compressible flow has usually forced lattice Boltzmann methods to abandon the compact stencil or the strict locality that make them efficient. We give up neither, solving the compressible Navier--Stokes--Fourier equations with a scheme that transports only the conserved mass, momentum and energy. The viscous stress and heat flux depend on gradients of the velocity and temperature. To capture them, existing compressible schemes go beyond a single lattice of the conserved fields. They enlarge the velocity set, carry the stress and heat flux as extra transported fields, place the energy on a separate grid, or give up exact streaming for an off-lattice advection. We instead recover the gradients from the non-equilibrium part of the distributions already present, inside the collision. No field beyond the conserved state is transported, no neighbour is read, streaming stays exact, and every computation runs in single precision. The method carries five fields where a transported-flux scheme carries fourteen, at a fraction of the memory and $4.9$ times the throughput. Verified against the exact Sod and Becker shock solutions and a supersonic Taylor--Green vortex, it tracks the direct-numerical-simulation reference on the kinetic energy and stays within the reference-solver spread on both dissipation rates.

Abstract: We study the local errors of classical machine-learning surrogate models, which approximate the time evolution of the one-dimensional viscous Burgers equation. Four models are compared on the same prediction task, using the spatial grid values directly: radial basis function (RBF) kernel ridge regression (KRR), linear Ridge, ExtraTrees, and Random Forests. Across all four models, the one-step residual, defined here as the true value minus the predicted value at each grid point, forms clear curved branches near predicted maxima and minima. A more detailed analysis of KRR shows that these errors are much more strongly related to the second spatial derivative, which measures local curvature, than to the first spatial derivative. Near a smooth extremum, predicted value and curvature form a local two-branch fold. Under our local curvature-based model of the residual, this fold predicts a leading-order near-parabolic relation between predicted value and residual. This geometric result motivates a direct test of the Burgers advection (transport) and diffusion (smoothing) terms. For KRR and Ridge, regression tests on held-out trajectories, a control that breaks the spatial alignment of the diffusion term, and a spectral test of high-frequency content are consistent with insufficient viscous smoothing at moderate and high viscosity. In this case, the surrogate retains more small-scale structure than the true future state. The same physical explanation is much weaker for the tree models. Finally, a correction that uses only predicted quantities reduces both one-step error and error during recursive rollout, where each prediction is used as the next input.