PDE Surrogate Modeling

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

We introduce Tadpole, a novel foundation model for three-dimensional partial differential equations (PDEs) that addresses key challenges in transferability, scalability to high dimensionality, and multi-functionality. Tadpole is pre-trained as an autoencoder on synthetic 3D PDE data generated by an efficient online data-generation framework. This enables large-scale, diverse training without storage or I/O overhead, demonstrated by scaling to an equivalent of hundreds of terabytes of training data. By autoencoding single-channel spatial crops, Tadpole learns rich and transferable representations across heterogeneous physical systems with varying numbers of state variables and spatial resolutions. Although pre-trained solely as an autoencoder, Tadpole can be efficiently applied for multiple downstream tasks beyond reconstruction, including dynamics learning and generative modeling. For dynamics learning, we propose a novel parameter-efficient fine-tuning strategy that integrates low-rank adaptation, latent-space transformations, and reintroduced skip connections, achieving accurate temporal modeling with a minimal number of trainable parameters. Tadpole demonstrates strong fine-tuning performance across various downstream tasks, highlighting its versatility and effectiveness as a foundation model for 3D PDE learning. Source code and pre-trained weights of Tadpole are available at https://github.com/tum-pbs/tadpole

Recent advances in neural operators have made partial differential equation (PDE) surrogate modeling increasingly scalable and transferable through large-scale pretraining and in-context adaptation. However, after a shared operator is fine-tuned to multiple regimes within a continuous physical family, it remains unclear whether the resulting weight-space updates merely form isolated regime experts or reveal reusable physical structure. Starting from a shared family anchor, we fine-tune low- and high-regime endpoint experts and show that their updates can be separated into a family-shared adaptation and a direction aligned with the underlying physical parameter. This separation reinterprets endpoint experts as finite-difference probes of a local physical direction in weight space, explaining why static averaging can interpolate between regimes but attenuates endpoint-specific physics. Building on this perspective, we propose Calibration-Conditioned Merge (CCM), a post-hoc coordinate readout method for composing neural PDE experts along this physical direction. Given physical metadata, a calibrated coordinate mapping, or a short observed rollout prefix, CCM infers the target composition coordinate and deploys a single merged checkpoint for the remaining rollout. We evaluate CCM on the reaction--diffusion system, viscosity-parameterized two-dimensional Navier--Stokes equations, and radial dam-break dynamics. Across these benchmarks, CCM achieves its strongest gains in extrapolative regimes, reducing out-of-distribution rollout error relative to the family anchor by 54.2%, 42.8%, and 13.8%, respectively. Further experiments across FNO scales, a DPOT-style backbone, and ablations confirm that endpoint fine-tuning is not arbitrary checkpoint drift, but reveals a calibratable physical direction for training-free transfer across PDE regimes.

AI-driven flood digital twins demand fast hydrodynamic surrogates for ensemble forecasting and observation assimilation. Yet even GPU-accelerated two-dimensional shallow water equation (SWE) solvers still require $\sim 55$ minutes per $96$-hour run on a $\sim 4.2$-million-active-cell metropolitan basin (the DesPlaines River basin at $30\,\mathrm{m}$ resolution), making such workloads prohibitive at native resolution. We present the Conditional Latent Dynamics Network (CLDNet): a low-dimensional latent neural ODE driven by rainfall, paired with a coordinate-based decoder conditioned on static terrain (elevation, slope, Manning roughness) that reconstructs depth and discharge at arbitrary query points. Pointwise decoding decouples memory from grid size and handles irregular watersheds natively, enabling metropolitan-scale training on a single compute node and direct queries at exact gauge coordinates without raster snapping. We evaluate CLDNet on a synthetic $250{,}000$-cell Texas benchmark and on a new DesPlaines case study of $114$ real-rainfall StageIV storms whose reference simulator we validate against United States Geological Survey (USGS) gauges at the April2013 flood-of-record (Nash--Sutcliffe efficiency $0.57$--$0.94$ on mean-recentered water-surface elevation). CLDNet roughly halves the relative root-mean-squared error of an unconditional baseline, outperforms regular-grid VAE--ConvLSTM and FNO baselines on the Texas benchmark (both presuppose a Cartesian grid and do not apply to the irregular Des~Plaines watershed), reaches a critical success index of $\approx 86\%$ at the $0.5\,\mathrm{m}$ inundation threshold, and produces a full $96$-hour basin-wide forecast in $\sim 29$ seconds -- a $\sim 115\times$ speedup.

Solutions to many partial differential equations (PDEs) display coexisting smooth global transport and localized sharp features within a single trajectory: shock fronts, thin interfaces, and concentrated high-frequency content sit on top of slowly varying backgrounds. This poses a challenge for neural operators: Fourier-based architectures mix nonlocal interactions efficiently but tend to under-resolve localized non-smooth features, whereas spatially local architectures recover fine detail at the cost of long-range propagation and rollout stability. Existing hybrid operators paper over this tension with a fixed, spatially uniform fusion that forces the same trade-off everywhere. We propose U-HNO, a U-shaped hybrid neural operator whose central design is Sparse-Point Adaptive Routing (SPAR): at every spatial location, a per-pixel hard mask selects whether the global Fourier branch or the local multi-scale Gaussian branch should dominate, and the sparsity ratio is a function of the local contrast of the routing signal, so smooth and shock-aligned regions receive different mixtures of global and local computation. SPAR is embedded in a hierarchical encoder-bottleneck-decoder backbone with skip connections so that the dual branches and the gate operate at every resolution. Training combines pointwise supervision with a finite-difference H^1 gradient term and a band-wise spectral consistency regularizer. Across benchmarks spanning 1D Burgers, Kuramoto-Sivashinsky, KdV, 2D advection, Allen-Cahn, Navier-Stokes, Darcy flow, and 3D transonic compressible Navier-Stokes from PDEBench, U-HNO achieves state-of-the-art rollout accuracy on the majority of tasks in both relative L^2 and H^1 metrics, with the largest gains on problems dominated by sharp localized features. Ablations show that removing any single component substantially degrades rollout error.

Long-horizon forecasting of time-dependent partial differential equations (PDEs) is critical for characterizing the sustained evolution of physical systems. While neural operators have emerged as efficient surrogates, they typically learn implicit finite-time transitions from discrete observations. When deployed autoregressively, such propagators often suffer from rapid error accumulation and dynamic drift. To address this, we propose a neural forecasting framework that reformulates PDE rollout as learning a Structured Spectral Propagator (SSP) in a propagation-oriented latent space. Following an analysis-propagation-synthesis design, our framework: (i) maps physical states into a shared, time-consistent spatial representation; (ii) projects this space into a compact propagation state to isolate recurrent dynamics from fine-grained spatial details, thereby decoupling reconstruction fidelity from rollout regularity; and (iii) evolves retained spectral modes using a frequency-conditioned linear backbone complemented by a nonlinear spectral closure to account for truncated interactions. This explicit structuring endows the propagator with a strong inductive bias for coherent modal evolution. Extensive experiments demonstrate that SSP significantly outperforms state-of-the-art baselines, reducing relative $L_2$ errors by up to 48.9% and exhibiting improved stability in temporal extrapolation beyond the supervised horizon.

Neural operators provide fast surrogate models for time-dependent partial differential equations, but their standard autoregressive use usually assumes that the instantaneous field $u(t,\cdot)$ is a complete state. This assumption fails for delay equations, distributed-memory systems, and other non-Markovian dynamics: two trajectories may agree at time $t$ and nevertheless have different futures because their histories differ. We introduce the History-Space Fourier Neural Operator (HS-FNO), a neural operator for delay and memory-driven PDEs formulated on the lifted state $u_t(θ,x)=u(t+θ,x)$, $θ\in[-τ,0]$. The key computational step is to decompose one history-state update into a learned predictor for the newly exposed future slice and an exact shift-append transport for the portion of the history window already known from the previous state. This avoids learning deterministic history coordinates, reduces the learned output dimension, and enforces the natural discrete history update. We test HS-FNO on five benchmark families covering delayed reaction--diffusion, spatial epidemiology, nonlocal neural-field dynamics, delayed waves, and distributed-memory closures. Across ten random seeds, HS-FNO attains the lowest aggregate one-step, history-space, and rollout errors among the principal baselines. The largest gain occurs in autoregressive prediction, where aggregate rollout error decreases from $0.241$, $0.188$, and $0.185$ for current-state, lag-stack, and unconstrained history-to-history operators, respectively, to $0.094$. The same model uses fewer parameters than unconstrained history prediction. These results indicate that enforcing the discrete shift structure of history-state evolution is an effective inductive bias for non-Markovian PDE surrogate modeling.

Physics-informed neural networks (PINNs) are a simple surrogate-modelling paradigm for partial differential equations, but their standard strong-form residual formulation is ill suited to the shallow water equations (SWE). It cannot enforce local conservation, handle discontinuities, or leverage the boundary-conforming unstructured meshes used in real-world applications. We introduce ``Data-Guided FVM-PINN'', a framework that replaces the strong-form residual with a differentiable, well-balanced Roe Riemann-solver finite-volume (FVM) loss evaluated on unstructured meshes. The major finding is that physics-only FVM-PINN training often fails on realistic 2D problems: the network collapses to a trivial low-momentum state that nearly satisfies the FVM-PINN residual but bears no resemblance to the true flow. A loss-landscape diagnostic shows that the FVM-PINN loss at zero momentum is only about $7\times$ larger than at the trained solution, a shallow basin that an ordinary optimizer falls into; adding even sparse data turns this into a $310\times$ separation, breaking the degeneracy. On a 2D block-in-channel benchmark, just $200$ random velocity measurements drop the velocity-field $L_2$ error by $22\times$ versus physics-only; $50$ measurements still deliver a $7\times$ reduction. A controlled ablation isolates the contribution of the FVM-PINN loss: it reduces velocity-field $L_2$ by \sim$$23\% in the sparse-data regime and is essentially neutral when dense reference data is available. On a real-world Savannah River reach ($1306$ cells, $3600$~s simulation, five Manning zones), the framework constructs an accurate surrogate from SRH-2D anchor data, with time-window decomposition reducing error monotonically via progressive initial-condition handoff.

Neural operators for time-dependent PDEs face a structural tension: spectral architectures (FNO and descendants) inherit exponential rollout-error growth from their one-step Lipschitz constant, while hierarchical U-Net operators trade resolution invariance for multi-scale detail. We introduce SpectraNet, an autoregressive neural operator that composes truncated spectral convolutions inside a U-Net hierarchy with a Residual-Target Spectral Block trained under a Semigroup-Consistency Loss. The residual-target parametrization replaces L^T stability blow-up with linear T*delta drift, and the spectral path's parameter count is Theta(L w^2 M^2), independent of grid N. Under a single unified protocol against 16 published neural-operator baselines on Navier-Stokes nu=1e-5 at 64x64, SpectraNet reaches test relative L2 = 0.0822 at 2.04M parameters -- 2.33x fewer than canonical FNO at ~20% lower error -- and wins five of six rows in a cross-PDE comparison against FNO (NS at nu in {1e-4, 1e-3}, PDEBench Shallow-Water 2D and Diffusion-Reaction, with the Active-Matter row going to FNO inside its seed spread). Trained from scratch at native 128^2 under the same protocol, SpectraNet improves to 0.0724 while FNO regresses to 0.3080. Free rollout stays bounded for T=100 where FNO diverges across all 200 test trajectories. On consumer CPU at B=1, SpectraNet runs sub-200ms while the full-attention Transformer that wins raw L2 pays ~60x latency; we do not claim to beat that Transformer on raw L2, only to dominate the lightweight (<=5M parameter, sub-200ms CPU) Pareto frontier. Source code: https://github.com/Enrikkk/spectranet

Accurate and efficient storm-surge emulation is essential for coastal hazard assessment, yet high-fidelity hydrodynamic models remain too expensive for large scenario ensembles and rapid evaluation under heterogeneous climate forcings. We present PACT, a peak-aware cross-attention graph transformer for efficient station-level storm-surge prediction from atmospheric forcing fields. PACT represents each forcing patch as a graph, encodes spatial structure with GraphSAGE, and uses a learned station query to aggregate node information through cross-attention rather than uniform pooling. A Transformer encoder models temporal dependence across the forcing history, and a horizon-query decoder generates lead-specific forecasts from a shared temporal memory. To better capture extreme events, we introduce a peak-aware learning strategy that couples a lightweight auxiliary peak-aware head with a tailored training objective, including a tail-focused loss on peak-dominated samples and a horizon-wise slope regularizer to encourage coherent multi-step evolution. Across multiple tide-gauge stations along the US Northeast coast, PACT outperforms a strong spatio-temporal graph neural network baseline in both RMSE and MAE. Diagnostics show improved peak fidelity and tail preservation for reanalysis and most CMIP6 datasets. PACT is also computationally efficient, requiring about 3.5~s to generate a full winter-season surge trajectory for one year after training. Under distribution shift across five CMIP6 forcings, PACT transfers well within the CMIP6 family but degrades markedly when transferring from reanalysis to climate-model forcings, highlighting a persistent reanalysis--GCM gap.

Fourier Neural Operators (FNOs) can greatly accelerate PDE simulation, but they are often used without formal guarantees that they preserve basic physical structure. We show that, once the trained weights and grid are fixed, the spectral convolution in an FNO is a linear map. As a result, the full forward pass is piecewise-linear and can be represented exactly in Z3's linear real arithmetic. We study two encodings. The exact encoding compiles the spectral convolution into a dense matrix multiplication, which is sound for both proofs and counterexamples. The lighter frozen encoding replaces the spectral path with a constant, making it faster but approximate. On 10 small FNO surrogates for 1D advection-diffusion-reaction (85 to 117 parameters, grids 8 to 32), the exact encoding gives 2 sound positivity proofs on linear (ReLU-free) models, 5 sound positivity counterexamples, and 10 sound mass-violation counterexamples; the remaining 3 positivity queries on ReLU models time out. For mass non-increase, Z3 finds worse counterexamples than both gradient-based falsification and Monte Carlo on 7 of 10 models. The frozen encoding scales to grid size 64 with sub-second positivity checks, but it no longer provides certificates for the original FNO. Overall, the results make the soundness--scalability tradeoff explicit and point to what is needed for formal verification of production-scale neural operators.

Deep learning paradigms, such as PINNs and neural operators, have significantly advanced the solving of PDEs. However, they often struggle to capture the continuous integral nature of physical systems, relying either on pointwise residuals that ignore the integral perspective or on pre-discretized temporal grids. Drawing inspiration from MeanFlow, a continuous-time integrator recently developed to efficiently solve generative ODEs, we introduce Spatio-Temporal MeanFlow, which functions as a novel PDE solver learning the finite-interval evolution of physical states. By substituting the generative velocity field with the physical PDE operator, we transform multi-step numerical integration into an efficient prediction with a freely controllable integration length. Crucially, we extend the original MeanFlow constraint from the temporal to the spatio-temporal domain, coupling time evolution with spatial consistency. This yields a unified framework naturally accommodating both time-dependent and stationary PDEs. Comprehensive experiments on benchmarks demonstrate that our approach achieves superior accuracy and inference efficiency over representative baselines. Furthermore, the proposed integral constraint enables excellent generalization to out-of-distribution initial conditions and varying spatial resolutions.

We introduce a meshfree exterior calculus (MEEC) for learning structure-preserving descriptions of physics on point clouds, and use it to build MEEC-Net, a data-efficient surrogate that transfers across resolutions, geometries, and physical parameters. MEEC equips an $\varepsilon$-ball graph with virtual node and edge measures via a single sparse Schur complement solve; the resulting complex satisfies discrete conservation exactly, is end-to-end differentiable in the point positions, and exposes a direct geometry-to-physics link without the mesh-generation step required by conventional structure-preserving discretizations. MEEC-Net learns unknown physics as a shared edge-wise flux law in an SO($d$)-invariant local frame, so the same kernel produces compatible fluxes on any point cloud whose features lie in the training range. We prove a solution-error bound that splits into discretization and kernel-approximation terms which is independent of problem geometry, explaining the observed transfer from very few examples. We show that single-solution training transfers to unseen geometries, boundary conditions, and physical parameters. On five canonical PDE benchmarks MEEC-Net achieves 1-2 orders of magnitude lower out-of-distribution error than baseline neural-operator approaches. On the SimJEB structural-bracket benchmark it achieves competitive error while using substantially fewer training geometries.

The simulation of fluid flows is computationally expensive due to the complexity of its governing partial differential equations. Machine learning models offer a potential surrogate, enabling learning from simulations and significantly faster predictions of flow fields. However, these models require large training datasets, which introduces a trade-off between dataset generation cost and predictive accuracy. In this work, we investigate the relationship between the size of the training-set and accuracy of the prediction when learning steady flow fields in an industrial-scale stirred vessel. A data set of steady flows is generated using Reynolds Averaged Navier Stokes (RANS) simulations in a range of realistic operating conditions, including impeller speeds and liquid heights. We train implicit neural representations of flow fields and compare purely data-driven and constrained variants. Model performance is evaluated using global mean squared error (MSE), qualitative spatial comparisons of predicted and reference flow fields, and tracer transport simulations. We find that the prediction error decreases monotonically with increasing training data, but also that it exhibits clear diminishing returns beyond moderate dataset sizes. Physics-based constraints significantly improve accuracy and reduce variability across training runs in low-data regimes, and they lead to more stable tracer-transport behavior. Furthermore, reasonable interpolation can be achieved over different impeller speeds and liquid heights. However, these benefits come with an increase in the complexity of training, and their relative advantage diminishes as the training set grows.

We present the first method to directly use a learned continuous Lagrangian to forecast the dynamics of systems governed by partial differential equations, exploiting the inherent conservative structure to achieve stable long-range predictions. We develop an optimization-based integrator that minimizes the squared Euler--Lagrange residual via a mesh-free near-symplectic construction on local space-time patches. Different from integrators for analytical models, integrators for learned models should decouple model error (phase error) from integration error (conservation error). By relying on optimization rather than time-stepping, we bypass the global coupling inherent to fixed discretizations, which slows time- and space-stepping and complicates learning. Our method scales linearly with domain size via Jacobi iteration, and places no structural requirements on the learned network, allowing it to be coupled with existing physics-guided machine learning (ML) methods. We validate our approach on a learned representation of a double pendulum, a one-dimensional wave equation, and a two-dimensional wave equation. Our method achieves error comparable to classical symplectic methods while generalizing to spatially varying dynamics and arbitrary boundary conditions without retraining.

High-fidelity CFD is essential for aerodynamic design, but repeated simulations are computationally expensive, motivating surrogate models for rapid evaluation across geometries and operating conditions. Most existing surrogates are designed for direct field regression, requiring the evaluation of millions of field points even when only an aerodynamic quantity or a localized region is needed, while their internal representations are not intended for direct use in downstream tasks. We introduce AeroJEPA, a framework inspired by joint-embedding predictive architectures that represents the problem in two distinct latent spaces: context tokens encode geometry, while predicted tokens encode the aerodynamic state. Both representations remain directly accessible for downstream tasks, such as linear readouts of design variables and aerodynamic quantities without decoding and integrating the full field. When spatial detail is needed, a continuous implicit decoder evaluates the field only at the requested coordinates while reusing the encoded geometry. We evaluate AeroJEPA on HiLiftAeroML, with multi-million-point fields, and SuperWing, which spans a broad family of transonic wings. Compared with state-of-the-art direct-regression surrogates, AeroJEPA trades peak full-field accuracy for compact, reusable representations. In our selective-decoding experiment, however, AeroJEPA substantially outperforms the evaluated direct-regression surrogates while avoiding predictions over the remainder of the aircraft. The learned representations further support controlled interpolation, concept-vector arithmetic, and preliminary constrained latent-space optimization. These results show how predictive representations can support aerodynamic analysis with or without full-field reconstruction.

Fast surrogate modeling for high-dimensional physical dynamics requires more than low short-term error: useful models must roll out efficiently while preserving the statistical structure of long trajectories. Neural operators provide inexpensive autoregressive forecasts but can drift in turbulent regimes, whereas rolling diffusion and latent generative surrogates can represent stochastic transitions at the cost of multi-step denoising, noise-schedule design, or auxiliary compression models. We propose MeanFlow Long-term Invariant Spatiotemporal Consistency Autoregressive Models (MeLISA), a latent-free autoregressive generative surrogate built on pixel-space MeanFlow. MeLISA defines a blockwise stochastic transition kernel that generates each forecast block with a single model evaluation, avoiding latent encoders and iterative diffusion solvers at inference time. To stabilize long-horizon rollouts, MeLISA combines a Window-Consistency MeanFlow objective that learns conditional spatiotemporal generation from partially observed temporal windows with a Time Increment Consistency loss that constrains multi-lag finite increments and targets temporal-correlation structure. We evaluate MeLISA with compact UNet and scalable DiT backbones on two high-resolution benchmarks, extended 2D Kolmogorov flow at $256 \times 256$ and turbulent channel-flow slice at $192 \times 192$. MeLISA outperforms neural-operator baselines on short-term forecasting accuracy and long-horizon statistical metrics, including energy spectra, turbulent kinetic energy, and mixing-rate-related dynamics, while achieving inference speeds comparable to, and in some cases faster than, neural operators. Compact 3.7-5.7M-parameter variants already deliver strong parameter efficiency, and DiT variants provide a scalable path up to 150M parameters. Overall, MeLISA benefits both rollout efficiency and long-horizon statistical accuracy.

Neural PDE simulators often receive only a single observed field at deployment. In this setting, a field-to-future predictor can collapse distinct latent problem states into the same deterministic interface, losing the ambiguity needed for reliable rollout and downstream decisions. We propose posterior-first neural PDE simulation, a task-to-target-to-interface paradigm: the declared downstream tasks determine the minimal task-sufficient problem state to infer, and the posterior over that state conditions the rollout and downstream queries. This posterior can be supplied by amortized posterior estimators, including simulation-based inference with learned summaries; our contribution is the target, the interface, and their theory. We show that Bayes downstream values factor through this posterior, proper scoring rules on refinement labels identify it as their population-risk minimizer, and deterministic collapse incurs an ambiguity barrier whenever the true posterior is non-Dirac. Synthetic exact-ambiguity experiments show that point-versus-posterior gaps track the predicted barrier. On metadata-hidden PDEBench tasks, posterior recovery reduces pooled rollout nRMSE from 0.175 to 0.132, closing 59.4% of the direct-to-oracle gap. Matched controls attribute the gains to task-aligned targeting and posterior deployment, and the gains persist with a latent-diffusion backbone. These results suggest that single-observation neural PDE simulation should be posterior-first rather than monolithic field-to-future prediction.

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.

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical bottleneck in the field: while architectures have advanced significantly, the common underlying training paradigms remain bound to naive assumptions, such as node-wise supervision and explicit Euler time-stepping. These legacy choices ignore the stiff dynamics and local flux continuity inherent to numerous partial differential equations resolution methods, such as Finite Element, Difference, or Volume (FEM). In this work, we propose a unified framework to bridge the gap between geometric deep learning and rigorous numerical analysis. We introduce three key innovations: (1) Multi Node Prediction, a stencil-level objective that predicts field values for a node's full local topology, enforcing spatial derivative consistency; (2) Temporal Correction, replacing unstable explicit schemes with a predictor-corrector via temporal Cross-Attention; and (3) Geometric Inductive Biases, leveraging 3D Rotary Positional Embeddings (RoPE) to robustly capture rotational symmetries in unstructured meshes. We evaluate this framework across three architectures (MeshGraphNet, Transolver, and a Transformer) on diverse physics datasets. Our approach yields consistent improvements in accuracy and stability, particularly in long-horizon rollouts, while producing latent representations that generalize to unseen subtasks such as Wall Shear Stress or Pressure prediction. Code is available at https://github.com/DonsetPG/graph-physics.

Intelligence Processing Units (IPU) have proven useful for many AI applications. In this paper, we evaluate them within the emerging field of AI for simulation, where traditional numerical simulations are supported by artificial intelligence approaches. We focus specifically on a program for training machine learning models supporting a computational fluid dynamics application. We use custom TensorFlow provided by the Poplar SDK to adapt the program for the IPU-POD16 platform and investigate its ease of use and performance scalability. Training a model on data from OpenFOAM simulations allows us to get accurate simulation state predictions in test time. We show how to utilize the popdist library to overcome a performance bottleneck in feeding training data to the IPU on the host side, achieving up to 34% speedup. Due to communication overheads, using data parallelism to utilize two IPUs instead of one does not improve the throughput. However, once the intra-IPU costs have been paid, the hardware capabilities for inter-IPU communication allow for good scalability. Increasing the number of IPUs from 2 to 16 improves the throughput from 560.8 to 2805.8 samples/s.

We propose an arbitrary Lagrangian-Eulerian (ALE)-consistent machine learning framework for long-term fluid-structure interaction (FSI) prediction on deforming unstructured meshes. Specifically, the fluid dynamics are modeled by a surrogate that combines a graph neural operator (GNO) with a vision Transformer (ViT) for spatiotemporal prediction, while a lightweight long short-term memory (LSTM) network predicts structural kinematics at the interface. The two surrogates are coupled through a standard partitioned procedure. Most importantly, kinematic compatibility at the moving interface is enforced via an ALE-consistent boundary-correction step that updates the fluid-side interface velocity with the predicted structural velocity at each coupling update, thereby improving near-interface accuracy and long-term rollout stability. To mitigate autoregressive error accumulation, a two-stage training strategy is adopted, consisting of single-step supervised pretraining followed by long-term autoregressive fine-tuning. The proposed framework is validated on the benchmark problem of a flexible beam vibration in the wake of a cylinder. Results demonstrate accurate phase-consistent predictions over long rollouts and robust generalization under inlet-profile variations in both interpolation and extrapolation settings. Systematic ablation studies further assess the respective contributions of the ViT module, ALE-consistent boundary correction, and long-term training to predictive accuracy and rollout robustness.

Machine-learned surrogate modeling of advection may accelerate geoscientific models, but existing approaches have either achieved limited speedup or have sacrificed spatial resolution compared to the model they are trained to emulate. We developed a machine-learned solver that speeds up advection simulations without sacrificing spatial resolution through the use of temporal coarse-graining, where the model is trained to take larger integration steps than dictated by the Courant-Friedrich-Lewy (CFL) condition. Our solver framework includes a convolutional neural network that takes concentrations and CFL numbers as inputs and outputs mass flux. Our solvers emulate 10-day ground-level horizontal advection simulations with r$^2$ values against the baseline ranging from 0.60--0.98 with temporal coarsening factors of 4 to 32 times the baseline integration time step. Speed increases and accuracy decreases with increased coarsening, with $r^2 = 0.24$ in accuracy lost for every factor of 10 gained in speed, reaching a maximum 92$\times$ speedup while maintaining $r^2 = 0.60$. We deliberately trained our solvers only on January ground-level wind data to examine their ability to generalize across seasons and vertical heights. The 4$\times$-coarsened learned solver successfully reproduces simulations over 72 vertical levels. The 8$\times$--16$\times$ solvers (but not 32$\times$) emulate most vertical levels. The learned solvers also generalize well across seasons, except for instabilities in June and October. With additional fine-tuning, these learned solvers could be appropriate for operational use where trading accuracy for speed could be advantageous, such as in screening tools, in ensemble simulations, or with data assimilation.

General-relativistic magnetohydrodynamic (GR-MHD) simulations are essential for studying black hole accretion, relativistic jets, and magnetic reconnection, yet their computational cost severely limits systematic parameter exploration. We investigate neural operator surrogates for two astrophysically relevant simulation scenarios produced by the Black Hole Accretion Code (BHAC). First, a Physics Informed Fourier Neural Operator (PINO) is trained on the special-relativistic resistive MHD (SRRMHD) evolution of the Orszag-Tang vortex over a range of resistivities spanning the Sweet-Parker and fast reconnection regimes. By embedding the governing equations as an additional loss term evaluated at finer temporal resolution than the available data supervision, the model learns dynamics at time steps where no simulation data is provided, enabling recovery of plasmoid formation that a data-only baseline trained on the same sparse snapshots fails to reproduce. To our knowledge, the present work is the first application of a physics informed neural operator to special relativistic resistive MHD, and the first to investigate the capability of such models to resolve plasmoid formation in SRRMHD. In a second line of investigation, an OFormer-style Transformer Neural Operator is trained on the evolution of spine-sheath relativistic jets created with BHAC, in special-relativistic MHD (SRMHD). The model is directly applied on the adaptive mesh, highlighting the need for linear attention due to long sequences. The neural surrogate model is capable of capturing most of the major details, especially in early predictions. To our knowledge, this constitutes the first application of a neural operator directly on a high resolution adaptive mesh refinement grid in the context of MHD simulations.

Multi-scale dynamic wake modeling and prediction are essential for the real-time control and optimization of floating offshore wind turbines (FOWTs). In this study, wakes of FOWTs under coupled surge and pitch motions across a range of Strouhal numbers (St), which can induce wake meandering, are modeled via two novel deep-learning frameworks: physics-informed neural networks (PINNs) and Fourier neural operators (FNOs). The high-fidelity dataset is obtained from large-eddy simulations with the actuator line model (LES-AL). The results demonstrate that the dominant large-scale dynamic structures, such as meandering, can be well modeled by both frameworks; however, FNOs exhibit significant advantages over the PINN model in terms of efficiency (8-fold computational speedup and 40-fold faster convergence), long-term predictive capability, and multi-scale coherent structural fidelity. Furthermore, the wakes predicted by the PINN model exhibit a smoothing effect that limits the resolution of high-frequency coherent structures and underestimates turbulent fluctuations in both the wake center and half-width. Spectral analysis reveals that FNOs resolve the primary meandering frequency (where Stp denotes the frequency induced by the coupled surge and pitch motions), its corresponding higher-order harmonics (2Stp, 3Stp), and the energy cascade. In contrast, the energy cascade in the PINN predictions dissipates more rapidly in the high-frequency regime (St > 1.0). Additionally, the pre-multiplied power spectral density indicates that the energy contained in meandering and the corresponding harmonic frequencies modeled by PINNs is relatively low compared to that in CFD and FNOs. These findings suggest that FNOs are promising for the high-fidelity, real-time modeling of FOWT wakes.

Deep generative models and neural operators have demonstrated significant potential for 3D aerodynamic inference. However, they often face inherent challenges in maintaining physical consistency and preserving high-frequency features, primarily due to spectral bias and gradient conflicts within the governing equations. To address these issues, we propose GeoFunFlow-3D, a physics-guided generative flow matching framework. Temporally, we utilize optimal transport theory to build the generation path, ensuring stable training dynamics. Spectrally, we introduce a high-order discrete engine without automatic differentiation (No-AD) to reduce gradient stiffness. Spatially, a topology-aware super-resolution module (SATO) is employed to rigorously enforce physical laws in localized regions such as shock waves. We evaluated our framework on complex industrial datasets. On the BlendedNet dataset, the model successfully avoids mode collapse even under sparse data conditions. For the NASA Rotor37 test, it accurately captures 3D detached shock structures. Compared to conventional operators, GeoFunFlow-3D significantly improves accuracy, reducing the pressure field error (RRMSE) to 0.0215 while maintaining competitive inference efficiency. Ultimately, this work provides a reliable, geometry-driven approach for generating high-dimensional fluid fields.

Simulations of crystal growth are performed by using Convolutional Recurrent Neural Network surrogate models, trained on a dataset of time sequences computed by numerical integration of Allen-Cahn dynamics including faceting via kinetic anisotropy. Two network architectures are developed to take into account the effects of a variable supersaturation value. The first infers it implicitly by processing an input mini-sequence of a few evolution frames and then returns a consistent continuation of the evolution. The second takes the supersaturation parameter as an explicit input along with a single initial frame and predicts the entire sequence. The two models are systematically tested to establish strengths and weaknesses, comparing the prediction performance for models trained on datasets of different size and, in the first architecture, different lengths of input mini-sequence. The analysis of point-wise and mean absolute errors shows how the explicit parameter conditioning guarantees the best results, reproducing with high-fidelity the ground-truth profiles. Comparable results are achievable by the mini-sequence approach only when using larger training datasets. The trained models show strong conditioning by the supersaturation parameter, consistently reproducing its overall impact on growth rates as well as its local effect on the faceted morphology. Moreover, they are perfectly scalable even on 256 times larger domains and can be successfully extended to more than 10 times longer sequences with limited error accumulation. The analysis highlights the potential and limits of these approaches in view of their general exploitation for crystal growth simulations.

The increasing frequency and severity of global flood events highlights the need for the development of rapid and reliable flood prediction tools. This process traditionally relies on computationally expensive hydraulic simulations. This research presents a prediction tool by developing a deep-learning based surrogate model to accurately and efficiently predict the maximum water level across a grid. This was achieved by conducting a series of experiments to optimize a U-Net architecture, patch generation, and data handling for approximating a hydraulic model. This research demonstrates that a deep learning surrogate model can serve as a computationally efficient alternative to traditional hydraulic simulations. The framework was tested using hydraulic simulations of the Wupper catchment in the North-Rhein Westphalia region (Germany), obtaining comparable results.

Deep learning surrogates for CFD flow-field prediction often rely on large, complex models, which can be slow and fragile when data are noisy or incomplete. We introduce FlowForge, a staged local rollout engine that predicts future flow fields by compiling a locality-preserving update schedule and executing it with a shared lightweight local predictor. Rather than producing the next frame in a single global pass, FlowForge rewrites spatial sites stage by stage so that each update conditions only on bounded local context exposed by earlier stages. This compile-execute design aligns inference with short-range physical dependence, keeps latency predictable, and limits error amplification from global mixing. Across PDEBench, CFDBench, and BubbleML, FlowForge matches or improves upon strong baselines in pointwise accuracy, delivers consistently better robustness to noise and missing observations, and maintains stable multi-step rollout behavior while reducing per-step latency.

Computational Fluid Dynamics (CFD) is central to race-car aerodynamic development, yet its cost -- tens of thousands of core-hours per high-fidelity evaluation -- severely limits the design space exploration feasible within realistic budgets. AI-based surrogate models promise to alleviate this bottleneck, but progress has been constrained by the limited complexity of public datasets, which are dominated by smoothed passenger-car shapes that fail to exercise surrogates on the thin, complex, highly loaded components governing motorsport performance. This work presents three primary contributions. First, we introduce a high-fidelity RANS dataset built on a parametric LMP2-class CAD model and spanning six operating conditions (map points) covering straight-line and cornering regimes, generated and validated by aerodynamics experts at Dallara to preserve features relevant to industrial motorsport. Second, we present the Gauge-Invariant Spectral Transformer (GIST), a graph-based neural operator whose spectral embeddings encode mesh connectivity to enhance predictions on tightly packed, complex geometries. GIST guarantees discretization invariance and scales linearly with mesh size, achieving state-of-the-art accuracy on both public benchmarks and the proposed race-car dataset. Third, we demonstrate that GIST achieves a level of predictive accuracy suitable for early-stage aerodynamic design, providing a first validation of the concept of interactive design-space exploration -- where engineers query a surrogate in place of the CFD solver -- within industrial motorsport workflows.