Computational Fluid Dynamics

Modelling rock-fluid interaction requires solving a set of partial differential equations (PDEs) to predict the flow behaviour and the reactions of the fluid with the rock on the interfaces. Conventional high-fidelity numerical models require a high resolution to obtain reliable results, resulting in huge computational expense. This restricts the applicability of these models for multi-query problems, such as uncertainty quantification and optimisation, which require running numerous scenarios. As a cheaper alternative to high-fidelity models, this work develops eight surrogate models for predicting the fluid flow in porous media. Four of these are reduced-order models (ROM) based on one neural network for compression and another for prediction. The other four are single neural networks with the property of grid-size invariance; a term which we use to refer to image-to-image models that are capable of inferring on computational domains that are larger than those used during training. In addition to the novel grid-size-invariant framework for surrogate models, we compare the predictive performance of UNet and UNet++ architectures, and demonstrate that UNet++ outperforms UNet for surrogate models. Furthermore, we show that the grid-size-invariant approach is a reliable way to reduce memory consumption during training, resulting in good correlation between predicted and ground-truth values and outperforming the ROMs analysed. The application analysed is particularly challenging because fluid-induced rock dissolution results in a non-static solid field and, consequently, it cannot be used to help in adjustments of the future prediction.

We present a novel property-preserving kernel-based operator learning method for incompressible flows governed by the incompressible Navier--Stokes equations. Traditional numerical solvers incur significant computational costs to respect incompressibility. Operator learning offers efficient surrogate models, but current neural operators fail to exactly enforce physical properties such as incompressibility, periodicity, and turbulence. Our kernel method maps input functions to expansion coefficients of output functions in a property-preserving kernel basis, ensuring that predicted velocity fields \emph{analytically} and \emph{simultaneously} preserve the aforementioned physical properties. We present universal approximation results and worst-case a priori convergence rates for our framework; empirically, the observed convergence rates exceed the pessimistic predictions across most benchmarks, motivating a formulation of more optimistic convergence rates. Another central contribution of this work is a novel computational framework revolving around streaming construction of kernel Gramians and recursive Schur-complement algorithms to solve the large block linear systems arising from property-preserving kernel methods. This kernel-based framework makes operator learning practical at scales up to $10{,}000$ training functions sampled at up to $10{,}000$ spatial locations. We evaluate the method on challenging 2D and 3D, laminar and turbulent, incompressible flow problems. Our method achieves up to six orders of magnitude lower relative $\ell_2$ errors upon generalization and trains up to five orders of magnitude faster compared to neural operators. Moreover, while our method enforces incompressibility analytically, neural operators exhibit large divergence errors. Our results show that our method provides an accurate and efficient surrogate for incompressible flows.

Adjoint-based shape optimization of ship hulls is a powerful tool for addressing high-dimensional design problems in naval architecture, particularly in minimizing the ship resistance. However, its application to vessels that employ complex propulsion systems introduces significant challenges. They arise from the need for transient simulations extending over long periods of time with small time steps and from the reverse temporal propagation of the primal and adjoint solutions. These challenges place considerable demands on the required storage and computing power, which significantly hamper the use of adjoint methods in the industry. To address this issue, we propose a machine learning-assisted optimization framework that employs a Conditional Variational Autoencoder-based surrogate model of the propulsion system. The surrogate model replicates the time-averaged flow field induced by a Voith Schneider Propeller and replaces the geometrically and time-resolved propeller with a data-driven approximation. Primal flow verification examples demonstrate that the surrogate model achieves significant computational savings while maintaining the necessary accuracy of the resolved propeller. Optimization studies demonstrate that neglecting the propulsion system can result in hull designs whose performance is inferior to that of the initial shape when subsequently validated using a numerically resolved propulsor. In contrast, the proposed method produces shapes that actually achieve more than an 8% reduction in resistance.

Generating dense physical fields from sparse measurements is a fundamental question in sampling, signal processing, and many other applications. State-of-the-art approaches to this problem either rely on spatial statistics that ignore the governing physics, integrate the physics into a multiple-objective optimization process, or require examples of the complete, fully-resolved simulation state during training, which are frequently unavailable outside of synthetic benchmarks. Here, we present a novel alternative that leverages recent advances in the integration of numerical simulators with data-driven models. Namely, we propose a hybrid modeling pipeline that couples Radial Basis Function (RBF) reconstruction with a Neural Network (NN) correction and a Partial Differential Equation (PDE) solver, so that the numerical simulator itself is embedded directly in the training loop of the learned component. Notably, the NN is trained without assuming availability of examples of the fully-resolved simulation state. This is made possible by implementing the PDE solver so that it is end-to-end differentiable, allowing gradients to be backpropagated through the simulation step during training. This grey-box methodology is evaluated on three standard benchmarks from fluid mechanics, where it achieves superior results over statistical and machine-learning-based reconstruction methods.

Urban wind flow reconstruction is essential for assessing air quality, heat dispersion, and pedestrian comfort, yet remains challenging when only sparse sensor data are available. We propose GenDA, a generative data assimilation framework that reconstructs high-resolution wind fields on unstructured meshes from limited observations. The model employs a multiscale graph-based diffusion architecture trained on computational fluid dynamics (CFD) simulations and interprets classifier-free guidance as a learned posterior reconstruction mechanism: the unconditional branch learns a geometry-aware flow prior, while the sensor-conditioned branch injects observational constraints during sampling. This formulation enables obstacle-aware reconstruction and generalization to held-out mesh geometries, wind directions, and sensor configurations within the studied urban-flow setting, without retraining. We consider both sparse fixed sensors and trajectory-based observations using the same reconstruction procedure. When evaluated against supervised graph neural network (GNN) baselines and classical reduced-order data assimilation methods, GenDA reduces the relative root-mean-square error (RRMSE) by 25-57% and increases the structural similarity index (SSIM) by 23-33% across the tested meshes. Experiments are conducted on Reynolds-averaged Navier-Stokes (RANS) simulations of a real urban neighborhood in Bristol, United Kingdom, at a characteristic Reynolds number of $\mathrm{Re}\approx2\times10^{7}$, featuring complex building geometry and irregular terrain. The proposed framework provides a scalable path toward generative, geometry-aware data assimilation for environmental monitoring in complex domains.

We present GeoTransolver, a multiscale geometry-aware physics attention transformer for Computer Aided Engineering (CAE). GeoTransolver extends the Transolver backbone with GALE (Geometry-Aware Latent Embeddings) attention, which pairs physics-aware self-attention on learned state slices with cross-attention to a shared geometry and global context computed via multi-scale ball queries (inspired by Domino) and reused in every block. Implemented and released in NVIDIA PhysicsNeMo, GeoTransolver persistently projects geometry and global parameters, into physical state spaces to anchor computations to domain structure and operating regimes. We benchmark on DrivAerML, SHIFT-SUV, and SHIFT-Wing against Domino, Transolver (PhysicsNeMo implementation), and literature-reported AB-UPT, evaluating drag/lift R2 and relative L1 errors on field variables. As an additional nonlinear structural mechanics application, we also report Transolver and GeoTransolver results on bumper-beam and full-vehicle Body-in-White (BIW) crash-dynamics benchmarks, evaluating relative L2 trajectory error and probe-level kinematic MSE. GeoTransolver delivers improved accuracy, robustness to geometry and regime shifts, and favorable data efficiency; we include DrivAerML ablations and qualitative contour and design-trend results, advancing operator learning for high-fidelity surrogates on complex, irregular, non-linear domains.

Modeling and controlling fluids is critical across science and engineering. Effective flow control can increase lift, reduce drag, enhance mixing, and attenuate noise, potentially unlocking new technologies. Yet controlling fluids is hard: the dynamics are high-dimensional, nonlinear, and multiscale. While reinforcement learning (RL) has recently succeeded in robotics and protein folding through shared benchmarks, fluid dynamics has resisted such progress: each controller is typically tuned to a single geometry and operating point, making results hard to accumulate, transfer, and compare. We introduce HydroGym, a solver-independent RL platform for flow control, and show that standardized infrastructure unlocks transferable control intelligence across flow regimes. HydroGym provides 61+ validated environments spanning laminar to turbulent flows, with systematic Reynolds number progressions up to Re=400,000 and Mach number variations in 2D and 3D. It supports diverse backends, including finite-volume, spectral-element, finite-element, lattice-Boltzmann, and fully differentiable solvers for gradient-enhanced optimization. Across environments, RL agents consistently discover robust control principles, such as boundary-layer manipulation, acoustic-feedback disruption, and wake reorganization, yielding drag reductions exceeding 90% in canonical configurations. Critically, we demonstrate zero-shot transfer: agents trained only on a simplified channel flow achieve 38% friction-drag reduction on an unseen 3D wing section at chord Reynolds number Re=200,000 reducing exploration costs by four orders of magnitude versus direct on-wing optimization. This suggests RL agents uncover essential physics rather than configuration-specific patterns, pointing toward generalizable control. HydroGym offers extensible, scalable community infrastructure for fluid dynamics, machine learning, and control research.

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.

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.

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.