Computational Fluid Dynamics

Neural network subgrid stress models often have a priori performance that is far better than the a posteriori performance, leading to neural network models that look very promising a priori completely failing in a posteriori Large Eddy Simulations (LES). This performance gap can be decreased by combining two different methods, training data augmentation and reducing input complexity to the neural network. Augmenting the training data with two different filters before training the neural networks has no performance degradation a priori as compared to a neural network trained with one filter. A posteriori, neural networks trained with two different filters are far more robust across two different LES codes with different numerical schemes. In addition, by ablating away the higher order terms input into the neural network, the a priori versus a posteriori performance changes become less apparent. When combined, neural networks that use both training data augmentation and a less complex set of inputs have a posteriori performance far more reflective of their a priori evaluation.

Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalities challenge efficient training on modern hardware. Through empirical and theoretical analysis, we incorporate new approaches to mitigate these obstacles, including a harmonic-analysis-based stabilization method, load-balanced distributed 2D and 3D training strategies, and compute-adaptive tokenization. Using these tools, we develop Walrus, a transformer-based foundation model developed primarily for fluid-like continuum dynamics. Walrus is pretrained on nineteen diverse scenarios spanning astrophysics, geoscience, rheology, plasma physics, acoustics, and classical fluids. Experiments show that Walrus outperforms prior foundation models on both short and long term prediction horizons on downstream tasks and across the breadth of pretraining data, while ablation studies confirm the value of our contributions to forecast stability, training throughput, and transfer performance over conventional approaches. Code and weights are released for community use.

The ability to model mechanics of soft materials under flowing conditions is key in designing and engineering processes and materials with targeted properties. This generally requires solution of internal stress tensor, related to the deformation tensor through nonlinear and history-dependent constitutive models. Traditional numerical methods for non-Newtonian fluid dynamics often suffer from prohibitive computational demands and poor scalability to new problem instances. Developments in data-driven methods have mitigated some limitations but still require retraining across varied physical conditions. In this work, we introduce Rheological Operator Transformer (RheOFormer), a generative operator learning method leveraging self-attention to efficiently learn different spatial interactions and features of complex fluid flows. We benchmark RheOFormer across a range of different viscometric and non-viscometric flows with different types of viscoelastic and elastoviscoplastic mechanics in complex domains against ground truth solutions. Our results demonstrate that RheOFormer can accurately learn both scalar and tensorial nonlinear mechanics of different complex fluids and predict the spatio-temporal evolution of their flows, even when trained on limited datasets. Its strong generalization capabilities and computational efficiency establish RheOFormer as a robust neural surrogate for accelerating predictive complex fluid simulations, advancing data-driven experimentation, and enabling real-time process optimization across a wide range of applications.

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

Typically, numerical simulations of Earth systems are coarse, and Earth observations are sparse and gappy. We apply four generative diffusion modeling approaches to super-resolution and inference of forced two-dimensional quasi-geostrophic turbulence on the beta-plane from coarse, sparse, and gappy observations. Two guided approaches minimally adapt a pre-trained unconditional model: SDEdit modifies the initial condition, and Diffusion Posterior Sampling (DPS) modifies the reverse diffusion process score. Two conditional approaches, a vanilla variant and classifier-free guidance, require training with paired high-resolution and observation data. We consider multiple test cases spanning: two regimes, eddy and anisotropic-jet turbulence; two Reynolds numbers, 10^3 and 10^4; and two observation types, 4x coarse-resolution fields and coarse, sparse and gappy observations. Our comprehensive skill metrics include norms of the reconstructed vorticity fields, turbulence statistical quantities, and quantifications of the super-resolved probabilistic ensembles and their errors. We also study the sensitivity to tuning parameters such as guidance strength. Results show that the generated super-resolution fields of SDEdit are unphysical, while those of DPS are reasonable but with smoothed fine-scale features; however, neither of these lower-cost models propagates observational information effectively to unobserved regions. The two conditional models require re-training, but reconstruct missing fine-scale features, are cycle-consistent with observations, and predict correct turbulence statistics, including the tails. Further, their mean errors are highly correlated with and predictable from their ensemble standard deviations. Results highlight the tradeoffs between ease of implementation, fidelity (sharpness), and cycle-consistency of the diffusion models, and offer practical guidance for deployment.

Rapid urbanization demands efficient monitoring of turbulent wind and pollutant dispersion, yet existing reconstruction and sensor placement strategies fail under realistic sparsity constraints. Here, we introduce Diff--SPORT, a diffusion-based framework that combines a generative diffusion prior with maximum a posteriori inference and Shapley-value attribution for high-fidelity flow reconstruction and optimal sensor placement. By training a diffusion prior model once over a domain, Diff--SPORT enables non-linear optimal sensor placement and near-real-time flow reconstruction from sparse measurements orders of magnitude faster than RANS or LES simulations, consistently outperforming state-of-the-art methods. The framework also extends, without algorithmic modification, to experimental passive scalar concentration dataset, a direct proxy for pollutant dispersion, measured in a 1:2400 scale water-flume model of the Beijing Haidian neighbourhood under realistic urban flow conditions. Shapley-guided sensor placement achieves up to 57% lower reconstruction error than randomly placed sensors at extreme sparsity, identifying compact and physically interpretable configurations. These results establish Diff--SPORT as a modular foundation offering a zero-shot alternative to retraining-intensive downstream strategies, supporting scalable urban flow monitoring for air quality management and resilient city design.

The use of machine learning for modeling, understanding, and controlling large-scale physics systems is quickly gaining in popularity, with examples ranging from electromagnetism over nuclear fusion reactors and magneto-hydrodynamics to fluid mechanics and climate modeling. These systems - governed by partial differential equations - present unique challenges regarding the large number of degrees of freedom and the complex dynamics over many scales both in space and time, and additional measures to improve accuracy and sample efficiency are highly desirable. We present an end-to-end equivariant surrogate model consisting of an equivariant convolutional autoencoder and an equivariant convolutional LSTM using $G$-steerable kernels. As a case study, we consider the three-dimensional Rayleigh-B'enard convection, which describes the buoyancy-driven fluid flow between a heated bottom and a cooled top plate. While the system is E(2)-equivariant in the horizontal plane, the boundary conditions break the translational equivariance in the vertical direction. Our architecture leverages vertically stacked layers of $D_4$-steerable kernels, with additional partial kernel sharing in the vertical direction for further efficiency improvement. We demonstrate significant gains in sample and parameter efficiency, as well as a better scaling to more complex dynamics. The accompanying code is available under https://github.com/FynnFromme/equivariant-rb-forecasting.

Scientific machine learning uses simulation data to train surrogate models for fast physical-field prediction across geometries. Local shape editing can expand limited geometry collections, but whether its variants improve prediction on unseen geometries, and how to allocate them across sources, require controlled evaluation. We introduce AneumoBench, a dataset and benchmark linking 401 source aneurysm geometries to 9,693 locally edited descendant records, with computational fluid dynamics (CFD) fields computed on both. It contains 80,752 steady velocity-pressure cases across eight inlet conditions and 9,715 transient sequences of velocity, pressure, and wall shear stress (WSS). Each sequence contains 100 frames sampled at 0.01-s intervals from a 1-s cardiac cycle. Mesh, point, and voxel interfaces support steady field prediction and WSS forecasting from four observed frames. With family-disjoint splits, we compare source-only training, descendant training, and descendant pretraining followed by source fine-tuning across nine architectures on 79 held-out sources. Under the reported schedules, two-stage training lowers steady-field and reset-window WSS errors relative to source-only training. With the number of sampled fields and training updates fixed within each comparison, GraphSAGE benefits from descendant training and from distributing a fixed number of descendants across more sources. For WSS, reset-window gains do not consistently persist through 96-step rollout, and lower trajectory error need not improve cycle-level shear metrics or hotspot localization. These data and protocols enable researchers to compare descendant selection and training strategies on the same unseen source geometries.

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