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This work presents a non-intrusive reduced-order modeling framework for dynamical systems with spatially localized features characterized by slow singular value decay. The proposed approach builds upon two existing methodologies for reduced and full-order non-intrusive modeling, namely Operator Inference (OpInf) and sparse Full-Order Model (sFOM) inference. We decompose the domain into two complementary subdomains which exhibit fast and slow singular value decay. The dynamics of the subdomain exhibiting slow singular value decay are learned with sFOM while the dynamics with intrinsically low dimensionality on the complementary subdomain are learned with OpInf. The resulting, coupled OpInf-sFOM formulation leverages the computational efficiency of OpInf and the high resolution of sFOM, and thus enables fast non-intrusive predictions for conditions beyond those sampled in the training data set. A novel regularization technique with a closed-form solution based on the Gershgorin disk theorem is introduced to promote stable sFOM and OpInf models. We also provide a data-driven indicator for the subdomain selection and ensure solution smoothness over the interface via a post-processing interpolation step. We evaluate the efficiency of the approach in terms of offline and online speedup through a quantitative, parametric computational cost analysis. We demonstrate the coupled OpInf-sFOM formulation for two test cases: a one-dimensional Burgers' model for which accurate predictions beyond the span of the training snapshots are presented, and a two-dimensional parametric model for the Pine Island Glacier ice thickness dynamics, for which the OpInf-sFOM model achieves an average prediction error on the order of $1 \%$ with an online speedup factor of approximately $8\times$ compared to the numerical simulation.

Verifying the correctness of a digital twin provides a formal guarantee that the digital twin operates as intended. Digital twin verification is challenging due to the presence of uncertainties in the virtual representation, the physical environment, and the bidirectional flow of information between physical and virtual. A further challenge is that a digital twin of a complex system is composed of distributed components. This paper presents a methodology to specify and verify digital twin behavior, translating uncertain processes into a formally verifiable finite state machine. We use the Temporal Logic of Actions (TLA) to create a specification, an implementation abstraction that defines the properties required for correct system behavior. Our approach includes a novel weakening of formal security properties, allowing controlled information leakage while preserving theoretical guarantees. We demonstrate this approach on a digital twin of an unmanned aerial vehicle, verifying synchronization of physical-to-virtual and virtual-to-digital data flows to detect unintended misalignments., Comment: 23 pages

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. We demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion-reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

This work proposes a mathematical framework to increase the robustness to rare events of digital twins modelled with graphical models. We incorporate probabilistic model-checking and linear programming into a dynamic Bayesian network to enable the construction of risk-averse digital twins. By modeling with a random variable the probability of the asset to transition from one state to another, we define a parametric Markov decision process. By solving this Markov decision process, we compute a policy that defines state-dependent optimal actions to take. To account for rare events connected to failures we leverage risk measures associated with the distribution of the random variables describing the transition probabilities. We refine the optimal policy at every time step resulting in a better trade off between operational costs and performances. We showcase the capabilities of the proposed framework with a structural digital twin of an unmanned aerial vehicle and its adaptive mission replanning.

High-performance computing (HPC) has revolutionized our ability to perform detailed simulations of complex real-world processes. A prominent contemporary example is from aerospace propulsion, where HPC is used for rotating detonation rocket engine (RDRE) simulations in support of the design of next-generation rocket engines; however, these simulations take millions of core hours even on powerful supercomputers, which makes them impractical for engineering tasks like design exploration and risk assessment. Reduced-order models (ROMs) address this limitation by constructing computationally cheap yet sufficiently accurate approximations that serve as surrogates for the high-fidelity model. This paper contributes a new distributed algorithm that achieves fast and scalable construction of predictive physics-based ROMs trained from sparse datasets of extremely large state dimension. The algorithm learns structured physics-based ROMs that approximate the dynamical systems underlying those datasets. This enables model reduction for problems at a scale and complexity that exceeds the capabilities of existing approaches. We demonstrate our algorithm's scalability using up to $2,048$ cores on the Frontera supercomputer at the Texas Advanced Computing Center. We focus on a real-world three-dimensional RDRE for which one millisecond of simulated physical time requires one million core hours on a supercomputer. Using a training dataset of $2,536$ snapshots each of state dimension $76$ million, our distributed algorithm enables the construction of a predictive data-driven reduced model in just $13$ seconds on $2,048$ cores on Frontera., Comment: 19 pages, 5 figures

This paper focuses on the construction of accurate and predictive data-driven reduced models of large-scale numerical simulations with complex dynamics and sparse training datasets. In these settings, standard, single-domain approaches may be too inaccurate or may overfit and hence generalize poorly. Moreover, processing large-scale datasets typically requires significant memory and computing resources which can render single-domain approaches computationally prohibitive. To address these challenges, we introduce a domain decomposition formulation into the construction of a data-driven reduced model. In doing so, the basis functions used in the reduced model approximation become localized in space, which can increase the accuracy of the domain-decomposed approximation of the complex dynamics. The decomposition furthermore reduces the memory and computing requirements to process the underlying large-scale training dataset. We demonstrate the effectiveness and scalability of our approach in a large-scale three-dimensional unsteady rotating detonation rocket engine simulation scenario with over $75$ million degrees of freedom and a sparse training dataset. Our results show that compared to the single-domain approach, the domain-decomposed version reduces both the training and prediction errors for pressure by up to $13 \%$ and up to $5\%$ for other key quantities, such as temperature, and fuel and oxidizer mass fractions. Lastly, our approach decreases the memory requirements for processing by almost a factor of four, which in turn reduces the computing requirements as well., Comment: 24 pages, 15 figures

The digital twin concept represents an appealing opportunity to advance condition-based and predictive maintenance paradigms for civil engineering systems, thus allowing reduced lifecycle costs, increased system safety, and increased system availability. This work proposes a predictive digital twin approach to the health monitoring, maintenance, and management planning of civil engineering structures. The asset-twin coupled dynamical system is encoded employing a probabilistic graphical model, which allows all relevant sources of uncertainty to be taken into account. In particular, the time-repeating observations-to-decisions flow is modeled using a dynamic Bayesian network. Real-time structural health diagnostics are provided by assimilating sensed data with deep learning models. The digital twin state is continually updated in a sequential Bayesian inference fashion. This is then exploited to inform the optimal planning of maintenance and management actions within a dynamic decision-making framework. A preliminary offline phase involves the population of training datasets through a reduced-order numerical model and the computation of a health-dependent control policy. The strategy is assessed on two synthetic case studies, involving a cantilever beam and a railway bridge, demonstrating the dynamic decision-making capabilities of health-aware digital twins.

This work proposes a Bayesian inference method for the reduced-order modeling of time-dependent systems. Informed by the structure of the governing equations, the task of learning a reduced-order model from data is posed as a Bayesian inverse problem with Gaussian prior and likelihood. The resulting posterior distribution characterizes the operators defining the reduced-order model, hence the predictions subsequently issued by the reduced-order model are endowed with uncertainty. The statistical moments of these predictions are estimated via a Monte Carlo sampling of the posterior distribution. Since the reduced models are fast to solve, this sampling is computationally efficient. Furthermore, the proposed Bayesian framework provides a statistical interpretation of the regularization term that is present in the deterministic operator inference problem, and the empirical Bayes approach of maximum marginal likelihood suggests a selection algorithm for the regularization hyperparameters. The proposed method is demonstrated on two examples: the compressible Euler equations with noise-corrupted observations, and a single-injector combustion process.

This work formulates a new approach to reduced modeling of parameterized, time-dependent partial differential equations (PDEs). The method employs Operator Inference, a scientific machine learning framework combining data-driven learning and physics-based modeling. The parametric structure of the governing equations is embedded directly into the reduced-order model, and parameterized reduced-order operators are learned via a data-driven linear regression problem. The result is a reduced-order model that can be solved rapidly to map parameter values to approximate PDE solutions. Such parameterized reduced-order models may be used as physics-based surrogates for uncertainty quantification and inverse problems that require many forward solves of parametric PDEs. Numerical issues such as well-posedness and the need for appropriate regularization in the learning problem are considered, and an algorithm for hyperparameter selection is presented. The method is illustrated for a parametric heat equation and demonstrated for the FitzHugh-Nagumo neuron model.

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal mathematical representation of a digital twin and its associated physical asset. We create an abstraction of the asset-twin system as a set of coupled dynamical systems, evolving over time through their respective state-spaces and interacting via observed data and control inputs. The formal definition of this coupled system as a probabilistic graphical model enables us to draw upon well-established theory and methods from Bayesian statistics, dynamical systems, and control theory. The declarative and general nature of the proposed digital twin model make it rigorous yet flexible, enabling its application at scale in a diverse range of application areas. We demonstrate how the model is instantiated to enable a structural digital twin of an unmanned aerial vehicle (UAV). The digital twin is calibrated using experimental data from a physical UAV asset. Its use in dynamic decision making is then illustrated in a synthetic example where the UAV undergoes an in-flight damage event and the digital twin is dynamically updated using sensor data. The graphical model foundation ensures that the digital twin calibration and updating process is principled, unified, and able to scale to an entire fleet of digital twins., Comment: 16 pages, 6 figures, 1 table

This paper derives predictive reduced-order models for rocket engine combustion dynamics via Operator Inference, a scientific machine learning approach that blends data-driven learning with physics-based modeling. The non-intrusive nature of the approach enables variable transformations that expose system structure. The specific contribution of this paper is to advance the formulation robustness and algorithmic scalability of the Operator Inference approach. Regularization is introduced to the formulation to avoid over-fitting. The task of determining an optimal regularization is posed as an optimization problem that balances training error and stability of long-time integration dynamics. A scalable algorithm and open-source implementation are presented, then demonstrated for a single-injector rocket combustion example. This example exhibits rich dynamics that are difficult to capture with state-of-the-art reduced models. With appropriate regularization and an informed selection of learning variables, the reduced-order models exhibit high accuracy in re-predicting the training regime and acceptable accuracy in predicting future dynamics, while achieving close to a million times speedup in computational cost. When compared to a state-of-the-art model reduction method, the Operator Inference models provide the same or better accuracy at approximately one thousandth of the computational cost., Comment: To appear in the Journal of the Royal Society of New Zealand. See https://github.com/Willcox-Research-Group/ROM-OpInf-Combustion-2D for code and additional results

This work develops a methodology for creating a data-driven digital twin from a library of physics-based models representing various asset states. The digital twin is updated using interpretable machine learning. Specifically, we use optimal trees---a recently developed scalable machine learning method---to train an interpretable data-driven classifier. Training data for the classifier are generated offline using simulated scenarios solved by the library of physics-based models. These data can be further augmented using experimental or other historical data. In operation, the classifier uses observational data from the asset to infer which physics-based models in the model library are the best candidates for the updated digital twin. The approach is demonstrated through the development of a structural digital twin for a 12ft wingspan unmanned aerial vehicle. This digital twin is built from a library of reduced-order models of the vehicle in a range of structural states. The data-driven digital twin dynamically updates in response to structural damage or degradation and enables the aircraft to replan a safe mission accordingly. Within this context, we study the performance of the optimal tree classifiers and demonstrate how their interpretability enables explainable structural assessments from sparse sensor measurements, and also informs optimal sensor placement., Comment: 20 pages, 13 figures, submitted to AIAA Journal

This paper develops mfEGRA, a multifidelity active learning method using data-driven adaptively refined surrogates for failure boundary location in reliability analysis. This work addresses the issue of prohibitive cost of reliability analysis using Monte Carlo sampling for expensive-to-evaluate high-fidelity models by using cheaper-to-evaluate approximations of the high-fidelity model. The method builds on the Efficient Global Reliability Analysis (EGRA) method, which is a surrogate-based method that uses adaptive sampling for refining Gaussian process surrogates for failure boundary location using a single-fidelity model. Our method introduces a two-stage adaptive sampling criterion that uses a multifidelity Gaussian process surrogate to leverage multiple information sources with different fidelities. The method combines expected feasibility criterion from EGRA with one-step lookahead information gain to refine the surrogate around the failure boundary. The computational savings from mfEGRA depends on the discrepancy between the different models, and the relative cost of evaluating the different models as compared to the high-fidelity model. We show that accurate estimation of reliability using mfEGRA leads to computational savings of $\sim$46% for an analytic multimodal test problem and 24% for a three-dimensional acoustic horn problem, when compared to single-fidelity EGRA. We also show the effect of using a priori drawn Monte Carlo samples in the implementation for the acoustic horn problem, where mfEGRA leads to computational savings of 45% for the three-dimensional case and 48% for a rarer event four-dimensional case as compared to single-fidelity EGRA.

We present a balanced truncation model reduction approach for a class of nonlinear systems with time-varying and uncertain inputs. First, our approach brings the nonlinear system into quadratic-bilinear~(QB) form via a process called lifting, which introduces transformations via auxiliary variables to achieve the specified model form. Second, we extend a recently developed QB balanced truncation method to be applicable to such lifted QB systems that share the common feature of having a system matrix with zero eigenvalues. We illustrate this framework and the multi-stage lifting transformation on a tubular reactor model. In the numerical results we show that our proposed approach can obtain reduced-order models that are more accurate than proper orthogonal decomposition reduced-order models in situations where the latter are sensitive to the choice of training data.

We introduce an algorithm to locate contours of functions that are expensive to evaluate. The problem of locating contours arises in many applications, including classification, constrained optimization, and performance analysis of mechanical and dynamical systems (reliability, probability of failure, stability, etc.). Our algorithm locates contours using information from multiple sources, which are available in the form of relatively inexpensive, biased, and possibly noisy approximations to the original function. Considering multiple information sources can lead to significant cost savings. We also introduce the concept of contour entropy, a formal measure of uncertainty about the location of the zero contour of a function approximated by a statistical surrogate model. Our algorithm locates contours efficiently by maximizing the reduction of contour entropy per unit cost.

Mathematical models are used extensively for diverse tasks including analysis, optimization, and decision making. Frequently, those models are principled but imperfect representations of reality. This is either due to incomplete physical description of the underlying phenomenon (simplified governing equations, defective boundary conditions, etc.), or due to numerical approximations (discretization, linearization, round-off error, etc.). Model misspecification can lead to erroneous model predictions, and respectively suboptimal decisions associated with the intended end-goal task. To mitigate this effect, one can amend the available model using limited data produced by experiments or higher fidelity models. A large body of research has focused on estimating explicit model parameters. This work takes a different perspective and targets the construction of a correction model operator with implicit attributes. We investigate the case where the end-goal is inversion and illustrate how appropriate choices of properties imposed upon the correction and corrected operator lead to improved end-goal insights.

Two major bottlenecks to the solution of large-scale Bayesian inverse problems are the scaling of posterior sampling algorithms to high-dimensional parameter spaces and the computational cost of forward model evaluations. Yet incomplete or noisy data, the state variation and parameter dependence of the forward model, and correlations in the prior collectively provide useful structure that can be exploited for dimension reduction in this setting--both in the parameter space of the inverse problem and in the state space of the forward model. To this end, we show how to jointly construct low-dimensional subspaces of the parameter space and the state space in order to accelerate the Bayesian solution of the inverse problem. As a byproduct of state dimension reduction, we also show how to identify low-dimensional subspaces of the data in problems with high-dimensional observations. These subspaces enable approximation of the posterior as a product of two factors: (i) a projection of the posterior onto a low-dimensional parameter subspace, wherein the original likelihood is replaced by an approximation involving a reduced model; and (ii) the marginal prior distribution on the high-dimensional complement of the parameter subspace. We present and compare several strategies for constructing these subspaces using only a limited number of forward and adjoint model simulations. The resulting posterior approximations can rapidly be characterized using standard sampling techniques, e.g., Markov chain Monte Carlo. Two numerical examples demonstrate the accuracy and efficiency of our approach: inversion of an integral equation in atmospheric remote sensing, where the data dimension is very high; and the inference of a heterogeneous transmissivity field in a groundwater system, which involves a partial differential equation forward model with high dimensional state and parameters., Comment: 35 pages, 12 figures

One of the major challenges in the Bayesian solution of inverse problems governed by partial differential equations (PDEs) is the computational cost of repeatedly evaluating numerical PDE models, as required by Markov chain Monte Carlo (MCMC) methods for posterior sampling. This paper proposes a data-driven projection-based model reduction technique to reduce this computational cost. The proposed technique has two distinctive features. First, the model reduction strategy is tailored to inverse problems: the snapshots used to construct the reduced-order model are computed adaptively from the posterior distribution. Posterior exploration and model reduction are thus pursued simultaneously. Second, to avoid repeated evaluations of the full-scale numerical model as in a standard MCMC method, we couple the full-scale model and the reduced-order model together in the MCMC algorithm. This maintains accurate inference while reducing its overall computational cost. In numerical experiments considering steady-state flow in a porous medium, the data-driven reduced-order model achieves better accuracy than a reduced-order model constructed using the classical approach. It also improves posterior sampling efficiency by several orders of magnitude compared to a standard MCMC method.