Daniel Livescu

Satish Karra, Mohamed Mehana, Nicholas Lubbers et al.

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For instance, quantitative predictions of transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, are impossible without accounting for molecular-level interactions. Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. Our approach addresses three challenges: forecasting continuum coarse-scale trajectory to speculatively execute new fine-scale molecular dynamics calculations, dynamically updating coarse-scale from fine-scale calculations, and quantifying uncertainty in neural network models.

Dima Tretiak, Arvind T. Mohan, Daniel Livescu

Generative Adversarial Networks (GANs) have received wide acclaim among the machine learning (ML) community for their ability to generate realistic 2D images. ML is being applied more often to complex problems beyond those of computer vision. However, current frameworks often serve as black boxes and lack physics embeddings, leading to poor ability in enforcing constraints and unreliable models. In this work, we develop physics embeddings that can be stringently imposed, referred to as hard constraints, in the neural network architecture. We demonstrate their capability for 3D turbulence by embedding them in GANs, particularly to enforce the mass conservation constraint in incompressible fluid turbulence. In doing so, we also explore and contrast the effects of other methods of imposing physics constraints within the GANs framework, especially penalty-based physics constraints popular in literature. By using physics-informed diagnostics and statistics, we evaluate the strengths and weaknesses of our approach and demonstrate its feasibility.

Joe Standridge, Daniel Livescu, Paul Cizmas

Stiff dynamical systems present a challenge for machine-learning reduced-order models (ML-ROMs), as explicit time integration becomes unstable in stiff regimes while implicit integration within learning loops is computationally expensive and often degrades training efficiency. Time reparameterization (TR) offers an alternative by transforming the independent variable so that rapid physical-time transients are spread over a stretched-time coordinate, enabling stable explicit integration on uniformly sampled grids. Although several TR strategies have been proposed, their effect on learnability in ML-ROMs remains incompletely understood. This work investigates time reparameterization as a stiffness-mitigation mechanism for neural ODE reduced-order modeling and introduces a trajectory-optimized TR (TOTR) formulation. The proposed approach casts time reparameterization as an optimization problem in arc-length coordinates, in which a traversal-speed profile is selected to penalize acceleration in stretched time. By targeting the smoothness of the training dynamics, this formulation produces reparameterized trajectories that are better conditioned and easier to learn than existing TR methods. TOTR is evaluated on three stiff problems: a parameterized stiff linear system, the van der Pol oscillator, and the HIRES chemical kinetics model. Across all cases, the proposed approach yields smoother reparameterizations and improved physical-time predictions under identical training regimens than other TR approaches. Quantitative results demonstrate loss reductions of one to two orders of magnitude compared to benchmark algorithms. These results highlight that effective stiffness mitigation in ML-ROMs depends critically on the regularity and learnability of the time map itself, and that optimization-based TR provides a robust framework for explicit reduced-order modeling of multiscale dynamical systems.

Hunor Csala, Arvind Mohan, Daniel Livescu et al.

Computational cardiovascular flow modeling plays a crucial role in understanding blood flow dynamics. While 3D models provide acute details, they are computationally expensive, especially with fluid-structure interaction (FSI) simulations. 1D models offer a computationally efficient alternative, by simplifying the 3D Navier-Stokes equations through axisymmetric flow assumption and cross-sectional averaging. However, traditional 1D models based on finite element methods (FEM) often lack accuracy compared to 3D averaged solutions. This study introduces a novel physics-constrained machine learning technique that enhances the accuracy of 1D blood flow models while maintaining computational efficiency. Our approach, utilizing a physics-constrained coupled neural differential equation (PCNDE) framework, demonstrates superior performance compared to conventional FEM-based 1D models across a wide range of inlet boundary condition waveforms and stenosis blockage ratios. A key innovation lies in the spatial formulation of the momentum conservation equation, departing from the traditional temporal approach and capitalizing on the inherent temporal periodicity of blood flow. This spatial neural differential equation formulation switches space and time and overcomes issues related to coupling stability and smoothness, while simplifying boundary condition implementation. The model accurately captures flow rate, area, and pressure variations for unseen waveforms and geometries. We evaluate the model's robustness to input noise and explore the loss landscapes associated with the inclusion of different physics terms. This advanced 1D modeling technique offers promising potential for rapid cardiovascular simulations, achieving computational efficiency and accuracy. By combining the strengths of physics-based and data-driven modeling, this approach enables fast and accurate cardiovascular simulations.

Xander de Wit, Alessandro Gabbana, Michael Woodward et al.

The dynamics of Lagrangian particles in turbulence play a crucial role in mixing, transport, and dispersion processes in complex flows. Their trajectories exhibit highly non-trivial statistical behavior, motivating the development of surrogate models that can reproduce these trajectories without incurring the high computational cost of direct numerical simulations of the full Eulerian field. This task is particularly challenging because reduced-order models typically lack access to the full set of interactions with the underlying turbulent field. Novel data-driven machine learning techniques can be very powerful in capturing and reproducing complex statistics of the reduced-order/surrogate dynamics. In this work, we show how one can learn a surrogate dynamical system that is able to evolve a turbulent Lagrangian trajectory in a way that is point-wise accurate for short-time predictions (with respect to Kolmogorov time) and stable and statistically accurate at long times. This approach is based on the Mori--Zwanzig formalism, which prescribes a mathematical decomposition of the full dynamical system into resolved dynamics that depend on the current state and the past history of a reduced set of observables and the unresolved orthogonal dynamics due to unresolved degrees of freedom of the initial state. We show how by training this reduced order model on a point-wise error metric on short time-prediction, we are able to correctly learn the dynamics of the Lagrangian turbulence, such that also the long-time statistical behavior is stably recovered at test time. This opens up a range of new applications, for example, for the control of active Lagrangian agents in turbulence.

Nga T. T. Nguyen-Fotiadis, Robert Chiodi, Michael McKerns et al.

The stable numerical integration of shocks in compressible flow simulations relies on the reduction or elimination of Gibbs phenomena (unstable, spurious oscillations). A popular method to virtually eliminate Gibbs oscillations caused by numerical discretization in under-resolved simulations is to use a flux limiter. A wide range of flux limiters has been studied in the literature, with recent interest in their optimization via machine learning methods trained on high-resolution datasets. The common use of flux limiters in numerical codes as plug-and-play blackbox components makes them key targets for design improvement. Moreover, while aleatoric (inherent randomness) and epistemic (lack of knowledge) uncertainty is commonplace in fluid dynamical systems, these effects are generally ignored in the design of flux limiters. Even for deterministic dynamical models, numerical uncertainty is introduced via coarse-graining required by insufficient computational power to solve all scales of motion. Here, we introduce a conceptually distinct type of flux limiter that is designed to handle the effects of randomness in the model and uncertainty in model parameters. This new, {\it probabilistic flux limiter}, learned with high-resolution data, consists of a set of flux limiting functions with associated probabilities, which define the frequencies of selection for their use. Using the example of Burgers' equation, we show that a machine learned, probabilistic flux limiter may be used in a shock capturing code to more accurately capture shock profiles. In particular, we show that our probabilistic flux limiter outperforms standard limiters, and can be successively improved upon (up to a point) by expanding the set of probabilistically chosen flux limiting functions.

Michael Woodward, Yifeng Tian, Criston Hyett et al.

Building efficient, accurate and generalizable reduced order models of developed turbulence remains a major challenge. This manuscript approaches this problem by developing a hierarchy of parameterized reduced Lagrangian models for turbulent flows, and investigates the effects of enforcing physical structure through Smoothed Particle Hydrodynamics (SPH) versus relying on neural networks (NN)s as universal function approximators. Starting from Neural Network (NN) parameterizations of a Lagrangian acceleration operator, this hierarchy of models gradually incorporates a weakly compressible and parameterized SPH framework, which enforces physical symmetries, such as Galilean, rotational and translational invariances. Within this hierarchy, two new parameterized smoothing kernels are developed in order to increase the flexibility of the learn-able SPH simulators. For each model we experiment with different loss functions which are minimized using gradient based optimization, where efficient computations of gradients are obtained by using Automatic Differentiation (AD) and Sensitivity Analysis (SA). Each model within the hierarchy is trained on two data sets associated with weekly compressible Homogeneous Isotropic Turbulence (HIT): (1) a validation set using weakly compressible SPH; and (2) a high fidelity set from Direct Numerical Simulations (DNS). Numerical evidence shows that encoding more SPH structure improves generalizability to different turbulent Mach numbers and time shifts, and that including the novel parameterized smoothing kernels improves the accuracy of SPH at the resolved scales.

Bryan E. Kaiser, Juan A. Saenz, Maike Sonnewald et al.

The advent of big data has vast potential for discovery in natural phenomena ranging from climate science to medicine, but overwhelming complexity stymies insight. Existing theory is often not able to succinctly describe salient phenomena, and progress has largely relied on ad hoc definitions of dynamical regimes to guide and focus exploration. We present a formal definition in which the identification of dynamical regimes is formulated as an optimization problem, and we propose an intelligible objective function. Furthermore, we propose an unsupervised learning framework which eliminates the need for a priori knowledge and ad hoc definitions; instead, the user need only choose appropriate clustering and dimensionality reduction algorithms, and this choice can be guided using our proposed objective function. We illustrate its applicability with example problems drawn from ocean dynamics, tumor angiogenesis, and turbulent boundary layers. Our method is a step towards unbiased data exploration that allows serendipitous discovery within dynamical systems, with the potential to propel the physical sciences forward.

Balasubramanya T. Nadiga, Chiyu Jiang, Daniel Livescu

We focus on improving the accuracy of an approximate model of a multiscale dynamical system that uses a set of parameter-dependent terms to account for the effects of unresolved or neglected dynamics on resolved scales. We start by considering various methods of calibrating and analyzing such a model given a few well-resolved simulations. After presenting results for various point estimates and discussing some of their shortcomings, we demonstrate (a) the potential of hierarchical Bayesian analysis to uncover previously unanticipated physical dependencies in the approximate model, and (b) how such insights can then be used to improve the model. In effect parametric dependencies found from the Bayesian analysis are used to improve structural aspects of the model. While we choose to illustrate the procedure in the context of a closure model for buoyancy-driven, variable-density turbulence, the statistical nature of the approach makes it more generally applicable. Towards addressing issues of increased computational cost associated with the procedure, we demonstrate the use of a neural network based surrogate in accelerating the posterior sampling process and point to recent developments in variational inference as an alternative methodology for greatly mitigating such costs. We conclude by suggesting that modern validation and uncertainty quantification techniques such as the ones we consider have a valuable role to play in the development and improvement of approximate models.