arXiv subjects

Marc T. Henry de Frahan

Publications and source records attributed to Marc T. Henry de Frahan.

12 recordsLinked to original sources

arXiv2026

Sparse POD Mode Selection and Manifold Dimensionality Reduction with Neural Networks

Linear dimensionality reduction methods such as proper orthogonal decomposition (POD) make high-dimensional data amenable to analysis by identifying the principal components, or modes, that capture the most variance, or energy, in the data and constructing a low-dimensional representation in the subspace they span. Such linear methods struggle, however, for data with slowly decaying Kolmogorov $n$-widths, such as advection-dominated and turbulent flows, which require many modes for accurate reconstruction; moreover, energy-based truncation can discard low-energy modes needed to capture small-scale features. Recent nonlinear manifold methods using polynomial mappings with alternating or greedy mode selection achieve better reconstruction with fewer modes, but fix the form of the nonlinear mapping a priori, limiting expressivity. In contrast, neural network (NN) manifolds offer greater expressivity yet employ energy-based selection. We present SparseModesNet, a dimensionality reduction framework that employs linear encoding and nonlinear NN decoding. The decoder leverages LassoNet, a method enforcing hierarchical sparsity through a residual connection with a linear skip layer, to simultaneously select informative modes and learn a nonlinear mapping that minimizes reconstruction error. On benchmark advection-dominated and chaotic flows, SparseModesNet matches or exceeds state-of-the-art performance. For turbulent channel flow at friction Reynolds number $Re_τ= 5200$, our method reduces reconstruction error by 51-78% compared to existing polynomial manifold methods while maintaining interpretability through physically meaningful mode selection.

physics.flu-dyn↗

arXiv2026

Streaming Operator Inference for Model Reduction of Large-Scale Dynamical Systems

Projection-based model reduction enables efficient simulation of complex dynamical systems by constructing low-dimensional surrogate models from high-dimensional data. The Operator Inference (OpInf) approach learns such reduced surrogate models through a two-step process: constructing a low-dimensional basis via Singular Value Decomposition (SVD) to compress the data, then solving a linear least-squares (LS) problem to infer reduced operators that govern the dynamics in this compressed space, all without access to the underlying code or full model operators, i.e., non-intrusively. Traditional OpInf operates as a batch learning method, where both the SVD and LS steps process all data simultaneously. This poses a barrier to deployment of the approach on large-scale applications where dataset sizes prevent the loading of all data into memory at once. Additionally, the traditional batch approach does not naturally allow model updates using new data acquired during online computation. To address these limitations, we propose Streaming OpInf, which learns reduced models from sequentially arriving data streams. Our approach employs incremental SVD for adaptive basis construction and recursive LS for streaming operator updates, eliminating the need to store complete data sets while enabling online model adaptation. The approach can flexibly combine different choices of streaming algorithms for numerical linear algebra: we systematically explore the impact of these choices both analytically and numerically to identify effective combinations for accurate reduced model learning. Numerical experiments on benchmark problems and a large-scale turbulent channel flow demonstrate that Streaming OpInf achieves accuracy comparable to batch OpInf while reducing memory requirements by over 99% and enabling dimension reductions exceeding 31,000x, resulting in orders-of-magnitude faster predictions.

math.NA↗

arXiv2025

Comparison of turbulence statistics in isothermal and non-isothermal large eddy simulations of supercritical carbon dioxide jets

Supercritical carbon dioxide is of interest in a wide range of engineering problems, including carbon capture, utilization, and storage as well as advanced cycles for power generation. Non-ideal variations in physical properties of supercritical carbon dioxide impact the physics of these systems. It is important to understand how drastic changes in thermodynamic properties influence these flow physics to aid and optimize the design of future technologies related to carbon capture and sequestration. In this study, we simulate turbulent supercritical carbon dioxide jets to gain a better understanding of these physics. Of particular interest is the impact of pseudo-boiling on supercritical flow dynamics. We use a second-order finite volume discretization method with adaptive mesh refinement as implemented in the reacting flow solver, PeleC, to perform a large eddy simulation of three turbulent jets of supercritical carbon dioxide. We use the Soave-Redlich-Kwong equation of state to close the system and more accurately incorporate the departure from ideal gas behavior into the turbulent flow physics. We find that the isothermal supercritical jet exhibits many similar flow characteristics compared to ideal gas round turbulent jets, with minor differences seen in the decay and spreading rate of the jet and in a noticeable anisotropy between resolved turbulent kinetic energy components. The non-isothermal jet excluding the pseudo-boiling point exhibits only small difference compared to the isothermal case. Crossing the pseudo-boiling point results in markedly different behavior, with evidence indicative of increased Kelvin-Helmholtz-like instabilities and much faster jet decay and disintegration. These factors impact the degree of mixing in the transition region of the jet, indicating a potential for larger heat transfer and more rapid combustion dynamics.

physics.flu-dyn↗

arXiv2025

Operator Inference Aware Quadratic Manifolds with Isotropic Reduced Coordinates for Nonintrusive Model Reduction

Quadratic manifolds for nonintrusive reduced modeling are typically trained to minimize the reconstruction error on snapshot data, which means that the error of models fitted to the embedded data in downstream learning steps is ignored. In contrast, we propose a greedy training procedure that takes into account both the reconstruction error on the snapshot data and the prediction error of reduced models fitted to the data. Because our procedure learns quadratic manifolds with the objective of achieving accurate reduced models, it avoids oscillatory and other non-smooth embeddings that can hinder learning accurate reduced models. Numerical experiments on transport and turbulent flow problems show that quadratic manifolds trained with the proposed greedy approach lead to reduced models with up to two orders of magnitude higher accuracy than quadratic manifolds trained with respect to the reconstruction error alone.

math.DS↗

arXiv2025

Adaptive Computing for Scale-up Problems

Adaptive Computing is an application-agnostic outer loop framework to strategically deploy simulations and experiments to guide decision making for scale-up analysis. Resources are allocated over successive batches, which makes the allocation adaptive to some objective such as optimization or model training. The framework enables the characterization and management of uncertainties associated with predictive models of complex systems when scale-up questions lead to significant model extrapolation. A key advancement of this framework is its integration of multi-fidelity surrogate modeling, uncertainty management, and automated orchestration of various computing and experimentation resources into a single integrated software package. This enables efficient multi-fidelity modeling across multiple computing resources by incorporating real-world constraints such as relative queue times and throughput on individual machines into the multi-fidelity sampling decision. We discuss applications of this framework to problems in the renewable energy space, including biofuels production, material synthesis, perovskite crystal growth, and building electrical loads.

math.OC↗

arXiv2024

Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of chemical mechanisms for implementation in computational reacting flow solvers. However, for many applications, stiffness remains, and the resulting model requires implicit methods for efficient time integration. In this paper, we outline an approach to formulating the QSSA reduction that is coupled with a strategy to generate C++ source code to evaluate the net species production rate, and the chemical Jacobian. The code-generation component employs a symbolic approach enabling a simple and effective strategy to analytically compute the chemical Jacobian. For computational tractability, the symbolic approach needs to be paired with common subexpression elimination which can negatively affect memory usage. Several solutions are outlined and successfully tested on a 3D multipulse ignition problem, thus allowing portable application across a chemical model sizes and GPU capabilities. The implementation of the proposed method is available at https://github.com/AMReX-Combustion/PelePhysics under an open-source license.

physics.flu-dyn↗

arXiv2023

Experiences Readying Applications for Exascale

The advent of exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific applications to run on the Oak Ridge Leadership Computing Facility's (OLCF) Frontier system. This paper addresses a range of topics in software including programmability, tuning, and portability considerations that are key to moving applications from existing systems to future installations. A set of representative workloads provides case studies for general system and software testing. We evaluate the use of early access systems for development across several generations of hardware. Finally, we discuss how best practices were identified and disseminated to the community through a wide range of activities including user-guides and trainings. We conclude with recommendations for ensuring application readiness on future leadership computing systems.

cs.DC↗

arXiv2023

A New Re-redistribution Scheme for Weighted State Redistribution with Adaptive Mesh Refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. The resulting algorithm maintains conservation and is demonstrated on several two- and three-dimensional example problems.

math.NA↗

arXiv2022

A Weighted State Redistribution Algorithm for Embedded Boundary Grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. The stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

math.NA↗

arXiv2019

Deep learning for presumed probability density function models

In this work, we use ML techniques to develop presumed PDF models for large eddy simulations of reacting flows. The joint sub-filter PDF of mixture fraction and progress variable is modeled using various ML algorithms and commonly used analytical models. The ML algorithms evaluated in the work are representative of three major classes of ML techniques: traditional ensemble methods (random forests), deep learning (deep neural networks), and generative learning (variational autoencoders). The first two algorithms are supervised learning algorithms, and the third is an unsupervised learning algorithm. Data from direct numerical simulation of the low-swirl burner (Day et al. 2012) are used to develop training data for sub-filter PDF models. Models are evaluated on predictions of the sub-filter PDFs as well as predictions of the filtered reaction rate of the progress variable, computed through a convolution of the sub-filter PDF and the conditional means of the reaction rate. This a-priori modeling study demonstrates that deep learning models for presumed PDF modeling are three times more accurate than analytical beta-beta PDF models. These models are as accurate as random forest models while using five times fewer trainable parameters and being 25 times faster for inference. We illustrate how models generalize to other regions of the flow and develop criteria based on the Jensen-Shannon divergence to quantify the performance of a model on new data.

physics.comp-ph↗

arXiv2019

A block-random algorithm for learning on distributed, heterogeneous data

Most deep learning models are based on deep neural networks with multiple layers between input and output. The parameters defining these layers are initialized using random values and are "learned" from data, typically using stochastic gradient descent based algorithms. These algorithms rely on data being randomly shuffled before optimization. The randomization of the data prior to processing in batches that is formally required for stochastic gradient descent algorithm to effectively derive a useful deep learning model is expected to be prohibitively expensive for in situ model training because of the resulting data communications across the processor nodes. We show that the stochastic gradient descent (SGD) algorithm can still make useful progress if the batches are defined on a per-processor basis and processed in random order even though (i) the batches are constructed from data samples from a single class or specific flow region, and (ii) the overall data samples are heterogeneous. We present block-random gradient descent, a new algorithm that works on distributed, heterogeneous data without having to pre-shuffle. This algorithm enables in situ learning for exascale simulations. The performance of this algorithm is demonstrated on a set of benchmark classification models and the construction of a subgrid scale large eddy simulations (LES) model for turbulent channel flow using a data model similar to that which will be encountered in exascale simulation.

cs.LG↗

arXiv2019

Data recovery in computational fluid dynamics through deep image priors

One of the challenges encountered by computational simulations at exascale is the reliability of simulations in the face of hardware and software faults. These faults, expected to increase with the complexity of the computational systems, will lead to the loss of simulation data and simulation failure and are currently addressed through a checkpoint-restart paradigm. Focusing specifically on computational fluid dynamics simulations, this work proposes a method that uses a deep convolutional neural network to recover simulation data. This data recovery method (i) is agnostic to the flow configuration and geometry, (ii) does not require extensive training data, and (iii) is accurate for very different physical flows. Results indicate that the use of deep image priors for data recovery is more accurate than standard recovery techniques, such as the Gaussian process regression, also known as Kriging. Data recovery is performed for two canonical fluid flows: laminar flow around a cylinder and homogeneous isotropic turbulence. For data recovery of the laminar flow around a cylinder, results indicate similar performance between the proposed method and Gaussian process regression across a wide range of mask sizes. For homogeneous isotropic turbulence, data recovery through the deep convolutional neural network exhibits an error in relevant turbulent quantities approximately three times smaller than that for the Gaussian process regression,. Forward simulations using recovered data illustrate that the enstrophy decay is captured within 10% using the deep convolutional neural network approach. Although demonstrated specifically for data recovery of fluid flows, this technique can be used in a wide range of applications, including particle image velocimetry, visualization, and computational simulations of physical processes beyond the Navier-Stokes equations.

physics.flu-dyn↗