arXiv subjects

Nils Thuerey

Publications and source records attributed to Nils Thuerey.

At least 19 recordsLinked to original sources

arXiv2026

Geometry Meets Physics: Data-Efficient Pre-Training for Unstructured Neural PDE Solvers

Neural surrogate models for Partial Differential Equations (PDEs) on unstructured 3D geometries are often limited by poor generalization and the high cost of generating large-scale training datasets. Consequently, pre-training on massive datasets of related PDE dynamics has emerged as a critical alternative to enhance the robustness and scalability of these models. However, this strategy is neither compute- nor data-efficient, as it relies on massive pre-computed data that is very costly to generate. In this work, we introduce a disk-data-free pre-training framework tailored to both steady-state and transient regimes. For steady-state problems, we propose a geometry-driven strategy that leverages intrinsic shape descriptors to learn representations of complex 3D domains. For transient problems, we introduce a physics-driven approach based on online generation of synthetic PDE data, enabling scalable pre-training without reliance on expensive datasets. Across multiple experiments, our approach achieves faster convergence, greater data efficiency, and higher accuracy during fine-tuning, particularly under realistic low-data regimes. This methodology provides a practical pathway toward data-efficient neural emulators for large-scale simulations. Code and models are available at https://github.com/tum-pbs/GMP.

cs.AI↗

arXiv2026

Cautious Conflict-Free Inverse Gradient Methods

Partial differential equations (PDEs) are indispensable tools for modeling complex phenomena in physics and engineering. Physics-Informed Neural Networks (PINNs) have emerged as a powerful alternative to traditional numerical solvers by directly incorporating physical constraints into neural network loss functions. Despite their advantages, PINN training requires multi-objective optimization, which often leads to significant gradient conflicts among boundary, initial, and residual loss terms. The Conflict-Free Inverse Gradient (ConFIG) method addresses these conflicts; however, integrating ConFIG with adaptive optimizers such as Adam introduces a critical vulnerability: the conflict-free direction generated by ConFIG is further processed by the optimizer, and the resulting weight update may no longer be conflict-free with respect to the task gradients. To address this issue, Cautious ConFIG is proposed as a concise three-line extension to the ConFIG algorithm that empirically restores the conflict-freeness guarantee prior to the weight update. The method is evaluated on three PINN benchmarks: the 1D Viscous Burgers' equation, the 1D Nonlinear Schrödinger equation, and the 2D Kovasznay flow. Experimental results demonstrate consistent performance improvements over the standard ConFIG baseline. Additionally, the stabilizing effect of cautious masking and its reaction to conflict severity, task number, and optimizer lag are investigated using a simple toy system.

cs.LG↗

arXiv2026

A neural operator framework for data-driven discovery of stability and receptivity in physical systems

Understanding how complex systems respond to perturbations, such as whether they will remain stable or what their most sensitive patterns are, is a fundamental challenge across science and engineering. Traditional stability and receptivity (resolvent) analyses are powerful but rely on known equations and linearization, limiting their use in nonlinear or poorly modeled systems. Here, we introduce a data-driven framework that automatically identifies stability properties and optimal forcing responses from observation data alone, without requiring governing equations. By training a neural network as a dynamics emulator and using automatic differentiation to extract its Jacobian, we can compute eigenmodes and resolvent modes directly from data. We demonstrate the method on both canonical chaotic models and high-dimensional fluid flows, successfully identifying dominant instability modes and input-output structures even in strongly nonlinear regimes. By leveraging a neural network-based emulator, we readily obtain a nonlinear representation of system dynamics while additionally retrieving intricate dynamical patterns that were previously difficult to resolve. This equation-free methodology establishes a broadly applicable tool for analyzing complex, high-dimensional datasets, with immediate relevance to grand challenges in fields such as climate science, neuroscience, and fluid engineering.

physics.flu-dyn↗

arXiv2026

Compute-optimal data scaling for neural surrogates via multi-fidelity training

Neural surrogates for Partial Differential Equations (PDEs) are usually trained on synthetic data from numerical simulators. As models grow and scaling laws demand larger datasets, the cost of data generation often outweighs the training cost and becomes the bottleneck in the scaling quest. Unlike data in other domains, however, each PDE sample has a tunable cost that depends on its numerical fidelity, with the resulting cost-accuracy trade-off governed by known convergence rates. We exploit this property by formalizing neural surrogate training as a function of both data quantity and fidelity under a fixed data generation compute budget, treating fidelity as a fine-grained discrete spectrum rather than a binary distinction. Building on this, we show that multi-fidelity training enables Pareto-optimal error scaling against data generation compute. By using simulations at lower fidelities as an additional training signal, training on the optimal fidelity mixture matches the accuracy of high-fidelity-only training, with up to $6.3\times$ less data generation compute across our settings. We validate these findings across six PDE problems spanning structured grids and unstructured meshes, two distinct error sources (discretization and iterative-solver error), and four surrogate architectures, totaling over 7,000 training runs.

cs.LG↗

arXiv2026

StocBench: A Benchmark for Generative Modeling of Stochastic Dynamics

We benchmark transport-based generative models as well as distillation-based few-step methods for the probabilistic forecasting of stochastic fluid flows, with a particular focus on performance under limited inference budgets. All methods are evaluated on a two-dimensional Kolmogorov flow with stochastic forcing. We measure one-step distributional accuracy against large simulated reference ensembles and assess whether the invariant measure is preserved during autoregressive rollouts via the enstrophy spectrum. On the stochastic task, flow matching achieves the most accurate one-step conditional distribution at high inference budgets, while the second-order exponential integrator DPM-2 is strongest at very low NFE. Few-step distillation methods are competitive with the multi-step methods and preserve the enstrophy spectrum particularly well. A deterministic control task, in which the forcing over the prediction interval is observed, separates aleatoric from epistemic uncertainty. Model performance does not translate between the two settings: the distilled models are competitive on the stochastic task but least accurate on the control task. While stochastic diffusion samplers such as DDPM better preserve the enstrophy spectrum during rollouts in the stochastic setting, deterministic samplers such as DDIM and DPM-2 show better spectral preservation in the deterministic setting.

cs.LG↗

arXiv2026

Per Astronomix ad Astra: High-Order Differentiable (Magneto)hydrodynamics with Energy-Conserving Self-Gravity

We present astronomix, a performant differentiable (magneto)hydrodynamics simulator written in Python/JAX. We demonstrate how automatic differentiation, validated against hand-derived analytical functional derivatives and finite differences, enables inverse modeling over millions of parameters and allows for sensitivity and stability analysis as well as correct eigenmode initialization. The differentiability of astronomix furthermore enables training machine-learning models inside the simulator. On a single GPU at a given resolution, astronomix has runtimes of the same order of magnitude as the GPU-optimized code AthenaPK but reaches far lower errors on smooth problems due to its higher order. astronomix scales to multiple GPUs ($\sim 6.5$ strong scaling speedup on $8$ GPUs) and multiple nodes ($\sim 76\%$ weak scaling efficiency on $16$ GPUs over $4$ nodes). We also present a novel fourth-order self-gravity scheme which complements the fifth-order finite difference constrained transport magnetohydrodynamics scheme implemented in astronomix. To maximize performance, we created an agentic skill that generates and validates custom Pallas GPU kernels from our JAX reference code and test suite. The simulator is available at https://github.com/leo1200/astronomix.

astro-ph.IM↗

arXiv2026

On the Generalization in Topology Optimization via Sensitivity-Conditioned Bernoulli Flow Matching

Surrogate models for topology optimization (TO) exhibit highly variable out-of-distribution (OOD) generalization under distribution shifts such as changing loads or boundary conditions, yet the source of this variability remains unclear. We hypothesize that OOD performance is governed by how much information the conditioning signal preserves about the adjoint sensitivity (reduced gradient) that drives classical TO. Modeling the TO pipeline as a causal Markov chain, the Data Processing Inequality establishes that, under this abstraction, the sensitivity field is an information-theoretically optimal conditioning signal for topology prediction. However, computing exact adjoint sensitivities can be expensive or unavailable in practice; we observe that certain physical fields can approximate sensitivities through monotone transformations. To formalize this, we introduce \textbf{pseudo-sensitivities} to characterize which fields enable generalization versus those that are information-poor. We then show that a sensitivity-conditioned Bernoulli flow-matching generator empirically confirms these predictions: conditioning on sensitivities yields state-of-the-art OOD performance, while increasingly distant physical fields degrade toward raw parameter conditioning. Results hold across structural TO benchmarks under load shifts and our new CFD-TO dataset under boundary-condition shifts such as multi-outlet configurations. Code and datasets are available at https://tum-pbs.github.io/topotransformer/ .

cs.LG↗

arXiv2026

Plug-and-Play Benchmarking of Reinforcement Learning Algorithms for Large-Scale Flow Control

Reinforcement learning (RL) has shown promising results in active flow control (AFC), yet progress in the field remains difficult to assess as existing studies rely on heterogeneous observation and actuation schemes, numerical setups, and evaluation protocols. Current AFC benchmarks attempt to address these issues but heavily rely on external computational fluid dynamics (CFD) solvers, are not fully differentiable, and provide limited 3D and multi-agent support. To overcome these limitations, we introduce FluidGym, the first standalone, fully differentiable benchmark suite for RL in AFC. Built entirely in PyTorch on top of the GPU-accelerated PICT solver, FluidGym runs in a single Python stack, requires no external CFD software, and provides standardized evaluation protocols. We present baseline results with PPO, SAC, DPC, and TD-MPC, and release all environments, datasets, and trained models as public resources. FluidGym enables systematic comparison of control methods, establishes a scalable foundation for future research in learning-based flow control, and is available at github.com/safe-autonomous-systems/fluidgym.

cs.LG↗

arXiv2026

CRAFT: Conflict-Resolved Aggregation for Federated Training

The aggregation of conflicting client updates remains a fundamental bottleneck in federated learning (FL) under heterogeneous data distributions. Naive averaging can produce a global update that improves the global objective while conflicting with specific clients, causing degradation for those clients. In this work, we propose CRAFT (Conflict-Resolved Aggregation for Federated Training), a new aggregation framework that treats the global update as a geometric correction problem. We formulate aggregation as finding the update closest to a reference direction while satisfying conflict-free alignment constraints. We derive a closed-form expression for the constrained optimization problem, avoiding the computational overhead of iterative solvers. Furthermore, we use a layer-wise adaptation to address conflicts at varying feature granularities. We provide a theoretical analysis showing that CRAFT promotes a common-descent structure and mitigates conflicts through its projection geometry. Extensive experiments on heterogeneous benchmarks demonstrate that CRAFT improves the accuracy of the global model while reducing performance disparity across clients compared with state-of-the-art baselines. The source code for CRAFT is available at https://github.com/tum-pbs/CRAFT.

cs.LG↗

arXiv2026

Tadpole: Autoencoders as Foundation Models for 3D PDEs with Online Learning

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

cs.LG↗

arXiv2026

SuperWing: a comprehensive transonic wing dataset for data-driven aerodynamic design

Machine-learning surrogate models have shown promise in accelerating aerodynamic design, yet progress toward generalizable predictors for three-dimensional wings has been limited by the scarcity and restricted diversity of existing datasets. Here, we present SuperWing, a comprehensive open dataset of transonic swept-wing aerodynamics comprising 4,239 parameterized wing geometries and 28,856 Reynolds-averaged Navier-Stokes flow field solutions. The wing shapes in the dataset are generated using a simplified yet expressive geometry parameterization that incorporates spanwise variations in airfoil shape, twist, and dihedral, allowing for an enhanced diversity without relying on perturbations of a baseline wing. All shapes are simulated under a broad range of Mach numbers and angles of attack covering the typical flight envelope. To demonstrate the dataset's utility, we benchmark two state-of-the-art Transformers that accurately predict surface flow and achieve a 2.5 drag-count error on held-out samples. Models pretrained on SuperWing further exhibit strong zero-shot generalization to complex benchmark wings such as DLR-F6 and NASA CRM, underscoring the dataset's diversity and potential for practical usage.

cs.LG↗

arXiv2026

Towards a Foundation-Model Paradigm for Aerodynamic Prediction in Three-dimensional Design

Accurate machine-learning models for aerodynamic prediction are essential for accelerating shape optimization, yet remain challenging to develop for complex three-dimensional configurations due to the high cost of generating training data. This work introduces a methodology for efficiently constructing accurate surrogate models for design purposes by first pre-training a large-scale model on diverse geometries and then fine-tuning it with a few more detailed task-specific samples. A Transformer-based architecture, AeroTransformer, is developed and tailored for large-scale training to learn aerodynamics. The methodology is evaluated on transonic wings, where the model is pre-trained on SuperWing, a dataset of nearly 30000 samples with broad geometric diversity, and subsequently fine-tuned to handle specific wing shapes perturbed from the Common Research Model. Results show that, with 450 task-specific samples, the proposed methodology achieves 0.36% error on surface-flow prediction, reducing 84.2% compared to training from scratch. The influence of model configurations and training strategies is also systematically studied to provide guidance on effectively training and deploying such models under limited data and computational budgets. To facilitate reuse, we release the datasets and the pre-trained models at https://github.com/tum-pbs/AeroTransformer. An interactive design tool is also built on the pre-trained model and is available online at https://webwing.pbs.cit.tum.de.

cs.LG↗

arXiv2026

One Scale at a Time: Scale-Autoregressive Modeling for Fluid Flow Distributions

Analyzing unsteady fluid flows often requires access to the full distribution of possible temporal states, yet conventional PDE solvers are computationally prohibitive and learned time-stepping surrogates quickly accumulate error over long rollouts. Generative models avoid compounding error by sampling states independently, but diffusion and flow-matching methods, while accurate, are limited by the cost of many evaluations over the entire mesh. We introduce scale-autoregressive modeling (SAR) for sampling flows on unstructured meshes hierarchically from coarse to fine: it first generates a low-resolution field, then refines it by progressively sampling higher resolutions conditioned on coarser predictions. This coarse-to-fine factorization improves efficiency by concentrating computation at coarser scales, where uncertainty is greatest, while requiring fewer steps at finer scales. Across unsteady-flow benchmarks of varying complexity, SAR attains substantially lower distributional error and higher per-sample accuracy than state-of-the-art diffusion models based on multi-scale GNNs, while matching or surpassing a flow-matching Transolver (a linear-time transformer) yet running 2-7x faster than this depending on the task. Overall, SAR provides a practical tool for fast and accurate estimation of statistical flow quantities (e.g., turbulent kinetic energy and two-point correlations) in real-world settings.

cs.CE↗

arXiv2026

Bias-Constrained Diffusion Schedules for PDE Emulations: Reconstruction Error Minimization and Efficient Unrolled Training

Conditional Diffusion Models are powerful surrogates for emulating complex spatiotemporal dynamics, yet they often fail to match the accuracy of deterministic neural emulators for high-precision tasks. In this work, we address two critical limitations of autoregressive PDE diffusion models: their sub-optimal single-step accuracy and the prohibitive computational cost of unrolled training. First, we characterize the relationship between the noise schedule, the reconstruction error reduction rate and the diffusion exposure bias, demonstrating that standard schedules lead to suboptimal reconstruction error. Leveraging this insight, we propose an \textit{Adaptive Noise Schedule} framework that minimizes inference reconstruction error by dynamically constraining the model's exposure bias. We further show that this optimized schedule enables a fast \textit{Proxy Unrolled Training} method to stabilize long-term rollouts without the cost of full Markov Chain sampling. Both proposed methods enable significant improvements in short-term accuracy and long-term stability over diffusion and deterministic baselines on diverse benchmarks, including forced Navier-Stokes, Kuramoto-Sivashinsky and Transonic Flow.

cs.LG↗

arXiv2026

Physics-Constrained Adaptive Flow Matching for Climate Downscaling

Regional climate information at kilometer scales is essential for assessing the impacts of climate change, but generating it with global climate models is too expensive due to their high computational costs. Machine learning models offer a fast alternative, yet they often violate basic physical laws and degrade when applied to climates outside of their training distribution. We present Physics-Constrained Adaptive Flow Matching (PC-AFM), a generative downscaling model that addresses both problems. Building on the Adaptive Flow Matching (AFM) model of Fotiadis et al. (2025) as our baseline, we add soft conservation constraints that keep the downscaled output consistent with the large-scale input for precipitation and humidity, and use gradient surgery via the ConFIG algorithm to prevent these constraints from interfering with the generative objective. We train the model on Central Europe climate data, evaluate it on a 10-time downscaling task (63km to 6.3km) over six variables (near-surface temperature, precipitation, specific humidity, surface pressure, and horizontal wind components) across a comprehensive set of metrics including bias, ensemble skill scores, power spectra, and conservation error, and test the generalization on two held-out climate regions. Within the training distribution, PC-AFM reduces conservation errors and improves ensemble calibration while matching the baseline on standard skill metrics. Outside the training distribution, where unconstrained models develop large systematic errors by extrapolating learned statistics, PC-AFM halves precipitation wet bias, reduces conservation error and improves extreme-quantile accuracy, all without any information about the target climate at inference time. These results indicate that physical consistency is a practical requirement for deploying generative downscaling models in real-world applications.

physics.ao-ph↗

arXiv2026

Physics vs Distributions: Pareto Optimal Flow Matching with Physics Constraints

Physics-constrained generative modeling aims to produce high-dimensional samples that are both physically consistent and distributionally accurate, a task that remains challenging due to often conflicting optimization objectives. Recent advances in flow matching and diffusion models have enabled efficient generative modeling, but integrating physical constraints often degrades generative fidelity or requires costly inference-time corrections. Our work is the first to recognize the trade-off between distributional and physical accuracy. Based on the insight of inherently conflicting objectives, we introduce Physics-Based Flow Matching (PBFM) a method that enforces physical constraints at training time using conflict-free gradient updates and unrolling to mitigate Jensen's gap. Our approach avoids manual loss balancing and enables simultaneous optimization of generative and physical objectives. As a consequence, physics constraints do not impede inference performance. We benchmark our method across three representative PDE benchmarks. PBFM achieves a Pareto-optimal trade-off, competitive inference speed, and generalizes to a wide range of physics-constrained generative tasks, providing a practical tool for scientific machine learning. Code and datasets available at https://github.com/tum-pbs/PBFM.

cs.LG↗

arXiv2026

Neural Emulator Superiority: When Machine Learning for PDEs Surpasses its Training Data

Neural operators or emulators for PDEs trained on data from numerical solvers are conventionally assumed to be limited by their training data's fidelity. We challenge this assumption by identifying "emulator superiority," where neural networks trained purely on low-fidelity solver data can achieve higher accuracy than those solvers when evaluated against a higher-fidelity reference. Our theoretical analysis reveals how the interplay between emulator inductive biases, training objectives, and numerical error characteristics enables superior performance during multi-step rollouts. We empirically validate this finding across different PDEs using standard neural architectures, demonstrating that emulators can implicitly learn dynamics that are more regularized or exhibit more favorable error accumulation properties than their training data, potentially surpassing training data limitations and mitigating numerical artifacts. This work prompts a re-evaluation of emulator benchmarking, suggesting neural emulators might achieve greater physical fidelity than their training source within specific operational regimes. Project Page: https://tum-pbs.github.io/emulator-superiority

cs.LG↗

arXiv2026

Guiding diffusion models to reconstruct flow fields from sparse data

The reconstruction of unsteady flow fields from limited measurements is a challenging and crucial task for many engineering applications. Machine learning models are gaining popularity for solving this problem due to their ability to learn complex patterns from data and to generalize across diverse conditions. Among these, diffusion models have emerged as being particularly powerful for generative tasks, producing high-quality samples by iteratively refining noisy inputs. In contrast to other methods, these generative models are capable of reconstructing the smallest scales of the fluid spectrum. In this work, we introduce a novel sampling method for diffusion models that enables the reconstruction of high-fidelity samples by guiding the reverse process using the available sparse data. Moreover, we enhance the reconstructions with available physics knowledge using a conflict-free update method during training. To evaluate the effectiveness of our method, we conduct experiments on 2 and 3-dimensional turbulent flow data. Our method consistently outperforms other diffusion-based methods in predicting the fluid's structure and in pixel-wise accuracy. This study underscores the remarkable potential of diffusion models in reconstructing flow field data, paving the way for leveraging them in fluid dynamics research and applications ranging from super-resolution to reconstructions of experiments.

physics.flu-dyn↗