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We present a new sampling-based approach for enabling efficient computation of low-rank Bayesian matrix completion and quantifying the associated uncertainty. Firstly, we design a new prior model based on the singular-value-decomposition (SVD) parametrization of low-rank matrices. Our prior is analogous to the seminal nuclear-norm regularization used in non-Bayesian setting and enforces orthogonality in the factor matrices by constraining them to Stiefel manifolds. Then, we design a geodesic Hamiltonian Monte Carlo (-within-Gibbs) algorithm for generating posterior samples of the SVD factor matrices. We demonstrate that our approach resolves the sampling difficulties encountered by standard Gibbs samplers for the common two-matrix factorization used in matrix completion. More importantly, the geodesic Hamiltonian sampler allows for sampling in cases with more general likelihoods than the typical Gaussian likelihood and Gaussian prior assumptions adopted in most of the existing Bayesian matrix completion literature. We demonstrate an applications of our approach to fit the categorical data of a mice protein dataset and the MovieLens recommendation problem. Numerical examples demonstrate superior sampling performance, including better mixing and faster convergence to a stationary distribution. Moreover, they demonstrate improved accuracy on the two real-world benchmark problems we considered.

Recent advancements in Large Language Models (LLMs) are transforming biology, computer science, and many other research fields, as well as impacting everyday life. While transformer-based technologies are currently being deployed in biology, no available agentic system has been developed to tackle bioinformatics workflows. We present a prototype Bioinformatics Retrieval Augmented Data (BRAD) digital assistant. BRAD is a chatbot and agentic system that integrates a suite of tools to handle bioinformatics tasks, from code execution to online search. We demonstrate its capabilities through (1) improved question-and-answering with retrieval augmented generation (RAG), (2) the ability to run complex software pipelines, and (3) the ability to organize and distribute tasks in agentic workflows. We use BRAD for automation, performing tasks ranging from gene enrichment and searching the archive to automatic code generation for running biomarker identification pipelines. BRAD is a step toward autonomous, self-driving labs for digital biology., Comment: 49 pages, 3 tables, 12 figures

This paper analyzes the approximate control variate (ACV) approach to multifidelity uncertainty quantification in the case where weighted estimators are combined to form the components of the ACV. The weighted estimators enable one to precisely group models that share input samples to achieve improved variance reduction. We demonstrate that this viewpoint yields a generalized linear estimator that can assign any weight to any sample. This generalization shows that other linear estimators in the literature, particularly the multilevel best linear unbiased estimator (ML-BLUE) of Schaden and Ullman in 2020, becomes a specific version of the ACV estimator of Gorodetsky, Geraci, Jakeman, and Eldred, 2020. Moreover, this connection enables numerous extensions and insights. For example, we empirically show that having non-independent groups can yield better variance reduction compared to the independent groups used by ML-BLUE. Furthermore, we show that such grouped estimators can use arbitrary weighted estimators, not just the simple Monte Carlo estimators used in ML-BLUE. Furthermore, the analysis enables the derivation of ML-BLUE directly from a variance reduction perspective, rather than a regression perspective., Comment: 17 pages, 3 figures

This paper presents a structure-preserving Bayesian approach for learning nonseparable Hamiltonian systems using stochastic dynamic models allowing for statistically-dependent, vector-valued additive and multiplicative measurement noise. The approach is comprised of three main facets. First, we derive a Gaussian filter for a statistically-dependent, vector-valued, additive and multiplicative noise model that is needed to evaluate the likelihood within the Bayesian posterior. Second, we develop a novel algorithm for cost-effective application of Bayesian system identification to high-dimensional systems. Third, we demonstrate how structure-preserving methods can be incorporated into the proposed framework, using nonseparable Hamiltonians as an illustrative system class. We assess the method's performance based on the forecasting accuracy of a model estimated from single-trajectory data. We compare the Bayesian method to a state-of-the-art machine learning method on a canonical nonseparable Hamiltonian model and a chaotic double pendulum model with small, noisy training datasets. The results show that using the Bayesian posterior as a training objective can yield upwards of 724 times improvement in Hamiltonian mean squared error using training data with up to 10% multiplicative noise compared to a standard training objective. Lastly, we demonstrate the utility of the novel algorithm for parameter estimation of a 64-dimensional model of the spatially-discretized nonlinear Schr\"odinger equation with data corrupted by up to 20% multiplicative noise.

We provide a collection of results on covariance expressions between Monte Carlo based multi-output mean, variance, and Sobol main effect variance estimators from an ensemble of models. These covariances can be used within multi-fidelity uncertainty quantification strategies that seek to reduce the estimator variance of high-fidelity Monte Carlo estimators with an ensemble of low-fidelity models. Such covariance expressions are required within approaches like the approximate control variate and multi-level best linear unbiased estimator. While the literature provides these expressions for some single-output cases such as mean and variance, our results are relevant to both multiple function outputs and multiple statistics across any sampling strategy. Following the description of these results, we use them within an approximate control variate scheme to show that leveraging multiple outputs can dramatically reduce estimator variance compared to single-output approaches. Synthetic examples are used to highlight the effects of optimal sample allocation and pilot sample estimation. A flight-trajectory simulation of entry, descent, and landing is used to demonstrate multi-output estimation in practical applications., Comment: 47 pages, 14 figures

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parametrization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method~\cite{Tipireddy2014}. The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. We present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parametrization.

This paper considers the problem of system identification (ID) of linear and nonlinear non-autonomous systems from noisy and sparse data. We propose and analyze an objective function derived from a Bayesian formulation for learning a hidden Markov model with stochastic dynamics. We then analyze this objective function in the context of several state-of-the-art approaches for both linear and nonlinear system ID. In the former, we analyze least squares approaches for Markov parameter estimation, and in the latter, we analyze the multiple shooting approach. We demonstrate the limitations of the optimization problems posed by these existing methods by showing that they can be seen as special cases of the proposed optimization objective under certain simplifying assumptions: conditional independence of data and zero model error. Furthermore, we observe that our proposed approach has improved smoothness and inherent regularization that make it well-suited for system ID and provide mathematical explanations for these characteristics' origins. Finally, numerical simulations demonstrate a mean squared error over 8.7 times lower compared to multiple shooting when data are noisy and/or sparse. Moreover, the proposed approach can identify accurate and generalizable models even when there are more parameters than data or when the underlying system exhibits chaotic behavior.

We present a new algorithm for incrementally updating the tensor train decomposition of a stream of tensor data. This new algorithm, called the {\em tensor train incremental core expansion} (TT-ICE) improves upon the current state-of-the-art algorithms for compressing in tensor train format by developing a new adaptive approach that incurs significantly slower rank growth and guarantees compression accuracy. This capability is achieved by limiting the number of new vectors appended to the TT-cores of an existing accumulation tensor after each data increment. These vectors represent directions orthogonal to the span of existing cores and are limited to those needed to represent a newly arrived tensor to a target accuracy. We provide two versions of the algorithm: TT-ICE and TT-ICE accelerated with heuristics (TT-ICE$^*$). We provide a proof of correctness for TT-ICE and empirically demonstrate the performance of the algorithms in compressing large-scale video and scientific simulation datasets. Compared to existing approaches that also use rank adaptation, TT-ICE$^*$ achieves $57\times$ higher compression and up to $95\%$ reduction in computational time., Comment: 26 pages, 10 figures, for the python code of TT-ICE and TT-ICE$^*$ algorithms see https://github.com/dorukaks/TT-ICE

This paper proposes a probabilistic Bayesian formulation for system identification (ID) and estimation of nonseparable Hamiltonian systems using stochastic dynamic models. Nonseparable Hamiltonian systems arise in models from diverse science and engineering applications such as astrophysics, robotics, vortex dynamics, charged particle dynamics, and quantum mechanics. The numerical experiments demonstrate that the proposed method recovers dynamical systems with higher accuracy and reduced predictive uncertainty compared to state-of-the-art approaches. The results further show that accurate predictions far outside the training time interval in the presence of sparse and noisy measurements are possible, which lends robustness and generalizability to the proposed approach. A quantitative benefit is prediction accuracy with less than 10% relative error for more than 12 times longer than a comparable least-squares-based method on a benchmark problem.

We present a hybrid sampling-surrogate approach for reducing the computational expense of uncertainty quantification in nonlinear dynamical systems. Our motivation is to enable rapid uncertainty quantification in complex mechanical systems such as automotive propulsion systems. Our approach is to build upon ideas from multifidelity uncertainty quantification to leverage the benefits of both sampling and surrogate modeling, while mitigating their downsides. In particular, the surrogate model is selected to exploit problem structure, such as smoothness, and offers a highly correlated information source to the original nonlinear dynamical system. We utilize an intrusive generalized Polynomial Chaos surrogate because it avoids any statistical errors in its construction and provides analytic estimates of output statistics. We then leverage a Monte Carlo-based Control Variate technique to correct the bias caused by the surrogate approximation error. The primary theoretical contribution of this work is the analysis and solution of an estimator design strategy that optimally balances the computational effort needed to adapt a surrogate compared with sampling the original expensive nonlinear system. While previous works have similarly combined surrogates and sampling, to our best knowledge this work is the first to provide rigorous analysis of estimator design. We deploy our approach on multiple examples stemming from the simulation of mechanical automotive propulsion system models. We show that the estimator is able to achieve orders of magnitude reduction in mean squared error of statistics estimation in some cases under comparable costs of purely sampling or purely surrogate approaches.

Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic configurations. Here, we introduce the functional tensor-train Chebyshev (FTTC) method for rigorous nuclear quantum dynamics simulations. FTTC is essentially the Chebyshev propagation scheme applied to the initial state, represented in continuous analogue tensor-train format. We demonstrate the capabilities of FTTC as applied to simulations of proton quantum dynamics in a 50-dimensional model of hydrogen-bonded DNA base pairs.

The recent growth in multi-fidelity uncertainty quantification has given rise to a large set of variance reduction techniques that leverage information from model ensembles to provide variance reduction for estimates of the statistics of a high-fidelity model. In this paper we provide two contributions: (1) we utilize an ensemble estimator to account for uncertainties in the optimal weights of approximate control variate (ACV) approaches and derive lower bounds on the number of samples required to guarantee variance reduction; and (2) we extend an existing multi-fidelity importance sampling (MFIS) scheme to leverage control variates. As such we make significant progress towards both increasing the practicality of approximate control variates$-$for instance, by accounting for the effect of pilot samples$-$and using multi-fidelity approaches more effectively for estimating low-probability events. The numerical results indicate our hybrid MFIS-ACV estimator achieves up to 50% improvement in variance reduction over the existing state-of-the-art MFIS estimator, which had already shown outstanding convergence rate compared to the Monte Carlo method, on several problems of computational mechanics.

We present an approach for constructing a surrogate from ensembles of information sources of varying cost and accuracy. The multifidelity surrogate encodes connections between information sources as a directed acyclic graph, and is trained via gradient-based minimization of a nonlinear least squares objective. While the vast majority of state-of-the-art assumes hierarchical connections between information sources, our approach works with flexibly structured information sources that may not admit a strict hierarchy. The formulation has two advantages: (1) increased data efficiency due to parsimonious multifidelity networks that can be tailored to the application; and (2) no constraints on the training data -- we can combine noisy, non-nested evaluations of the information sources. Numerical examples ranging from synthetic to physics-based computational mechanics simulations indicate the error in our approach can be orders-of-magnitude smaller, particularly in the low-data regime, than single-fidelity and hierarchical multifidelity approaches., Comment: 24 pages

Bayesian low-rank matrix factorization techniques have become an essential tool for relational data analysis and matrix completion. A standard approach is to assign zero-mean Gaussian priors on the columns or rows of factor matrices to create a conjugate system. This choice of prior leads to simple implementations; however it also causes symmetries in the posterior distribution that can severely reduce the efficiency of Markov-chain Monte-Carlo (MCMC) sampling approaches. In this paper, we propose a simple modification to the prior choice that provably breaks these symmetries and maintains/improves accuracy. Specifically, we provide conditions that the Gaussian prior mean and covariance must satisfy so the posterior does not exhibit invariances that yield sampling difficulties. For example, we show that using non-zero linearly independent prior means significantly lowers the autocorrelation of MCMC samples, and can also lead to lower reconstruction errors.

We evaluate the robustness of a probabilistic formulation of system identification (ID) to sparse, noisy, and indirect data. Specifically, we compare estimators of future system behavior derived from the Bayesian posterior of a learning problem to several commonly used least squares-based optimization objectives used in system ID. Our comparisons indicate that the log posterior has improved geometric properties compared with the objective function surfaces of traditional methods that include differentially constrained least squares and least squares reconstructions of discrete time steppers like dynamic mode decomposition (DMD). These properties allow it to be both more sensitive to new data and less affected by multiple minima --- overall yielding a more robust approach. Our theoretical results indicate that least squares and regularized least squares methods like dynamic mode decomposition and sparse identification of nonlinear dynamics (SINDy) can be derived from the probabilistic formulation by assuming noiseless measurements. We also analyze the computational complexity of a Gaussian filter-based approximate marginal Markov Chain Monte Carlo scheme that we use to obtain the Bayesian posterior for both linear and nonlinear problems. We then empirically demonstrate that obtaining the marginal posterior of the parameter dynamics and making predictions by extracting optimal estimators (e.g., mean, median, mode) yields orders of magnitude improvement over the aforementioned approaches. We attribute this performance to the fact that the Bayesian approach captures parameter, model, and measurement uncertainties, whereas the other methods typically neglect at least one type of uncertainty.

We propose an optimal solution to a deterministic dynamic assignment problem by leveraging connections to the theory of discrete optimal transport to convert the combinatorial assignment problem into a tractable linear program. We seek to allow a multi-vehicle swarm to accomplish a dynamically changing task, for example tracking a multi-target swarm. Our approach simultaneously determines the optimal assignment and the control of the individual agents. As a result, the assignment policy accounts for the dynamics and capabilities of a heterogeneous set of agents and targets. In contrast to a majority of existing assignment schemes, this approach improves upon distance-based metrics for assignments by considering cost metrics that account for the underlying dynamics manifold. We provide a theoretical justification for the reformulation of this problem, and show that the minimizer of the dynamic assignment problem is equivalent to the minimizer of the associated Monge problem arising in optimal transport. We prove that by accounting for dynamics, we only require computing an assignment once over the operating lifetime --- significantly decreasing computational expense. Furthermore, we show that the cost benefits achieved by our approach increase as the swarm size increases, achieving almost 50\% cost reduction compared with distance-based metrics. We demonstrate our approach through simulation on several linear and linearized problems., Comment: 10 pages, 8 figures

In this paper, we present an adaptive algorithm to construct response surface approximations of high-fidelity models using a hierarchy of lower fidelity models. Our algorithm is based on multi-index stochastic collocation and automatically balances physical discretization error and response surface error to construct an approximation of model outputs. This surrogate can be used for uncertainty quantification (UQ) and sensitivity analysis (SA) at a fraction of the cost of a purely high-fidelity approach. We demonstrate the effectiveness of our algorithm on a canonical test problem from the UQ literature and a complex multi-physics model that simulates the performance of an integrated nozzle for an unmanned aerospace vehicle. We find that, when the input-output response is sufficiently smooth, our algorithm produces approximations that can be over two orders of magnitude more accurate than single fidelity approximations for a fixed computational budget., Comment: 32 pages, 16 figures

We propose a strategy to compress and store large volumes of scientific data represented on unstructured grids. Approaches utilizing tensor decompositions for data compression have already been proposed. Here, data on a structured grid is stored as a tensor which is then subjected to appropriate decomposition in suitable tensor formats. Such decompositions are based on generalization of singular value decomposition to tensors and capture essential features in the data with storage cost lower by orders of magnitude. However, tensor based data compression is limited by the fact that one can only consider scientific data represented on structured grids. In case of data on unstructured meshes, we propose to consider data as realizations of a function that is based on functional view of the tensor thus avoiding such limitations. The key is to efficiently estimate the parameters of the function whose complexity is small compared to the cardinality of the dataset (otherwise there is no compression). Here, we introduce the set of functional sparse Tucker tensors and propose a method to construct approximation in this set such that the resulting compact functional tensor can be rapidly evaluated to recover the original data. The compression procedure consists of three steps. In the first step, we consider a fraction of the original dataset for interpolation on a structured grid followed by sequentially truncated higher order singular value decomposition to get a compressed version of the interpolated data.We then fit singular vectors on a set of functional basis using sparse approximation to obtain corresponding functional sparse Tucker tensor representation. Finally, we re-evaluate the coefficients of this functional tensor using randomized least squares at a reduced computational complexity. This strategy leads to compression ratio of orders of magnitude on combustion simulation datasets.

Recent applications (e.g. active gels and self-assembly of elastic sheets) motivate the need to efficiently simulate the dynamics of thin elastic sheets. We present semi-implicit time stepping algorithms to improve the time step constraints that arise in explicit methods while avoiding much of the complexity of fully-implicit approaches. For a triangular lattice discretization with stretching and bending springs, our semi-implicit approach involves discrete Laplacian and biharmonic operators, and is stable for all time steps in the case of overdamped dynamics. For a more general finite-difference formulation that can allow for general elastic constants, we use the analogous approach on a square grid, and find that the largest stable time step is two to three orders of magnitude greater than for an explicit scheme. For a model problem with a radial traveling wave form of the reference metric, we find transitions from quasi-periodic to chaotic dynamics as the sheet thickness is reduced, wave amplitude is increased, and damping constant is reduced., Comment: 22 pages, 10 figures

We describe and analyze a variance reduction approach for Monte Carlo (MC) sampling that accelerates the estimation of statistics of computationally expensive simulation models using an ensemble of models with lower cost. These lower cost models --- which are typically lower fidelity with unknown statistics --- are used to reduce the variance in statistical estimators relative to a MC estimator with equivalent cost. We derive the conditions under which our proposed approximate control variate framework recovers existing multi-model variance reduction schemes as special cases. We demonstrate that these existing strategies use recursive sampling strategies, and as a result, their maximum possible variance reduction is limited to that of a control variate algorithm that uses only a single low-fidelity model with known mean. This theoretical result holds regardless of the number of low-fidelity models and/or samples used to build the estimator. We then derive new sampling strategies within our framework that circumvent this limitation to make efficient use of all available information sources. In particular, we demonstrate that a significant gap can exist, of orders of magnitude in some cases, between the variance reduction achievable by using a single low-fidelity model and our non-recursive approach. We also present initial sample allocation approaches for exploiting this gap. They yield the greatest benefit when augmenting the high-fidelity model evaluations is impractical because, for instance, they arise from a legacy database. Several analytic examples and an example with a hyperbolic PDE describing elastic wave propagation in heterogeneous media are used to illustrate the main features of the methodology.

We consider the task of low-multilinear-rank functional regression, i.e., learning a low-rank parametric representation of functions from scattered real-valued data. Our first contribution is the development and analysis of an efficient gradient computation that enables gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT). The functional tensor-train uses the tensor-train (TT) representation of low-rank arrays as an ansatz for a class of low-multilinear-rank functions. The FT is represented by a set of matrix-valued functions that contain a set of univariate functions, and the regression task is to learn the parameters of these univariate functions. Our second contribution demonstrates that using nonlinearly parameterized univariate functions, e.g., symmetric kernels with moving centers, within each core can outperform the standard approach of using a linear expansion of basis functions. Our final contributions are new rank adaptation and group-sparsity regularization procedures to minimize overfitting. We use several benchmark problems to demonstrate at least an order of magnitude lower accuracy with gradient-based optimization methods than standard alternating least squares procedures in the low-sample number regime. We also demonstrate an order of magnitude reduction in accuracy on a test problem resulting from using nonlinear parameterizations over linear parameterizations. Finally we compare regression performance with 22 other nonparametric and parametric regression methods on 10 real-world data sets. We achieve top-five accuracy for seven of the data sets and best accuracy for two of the data sets. These rankings are the best amongst parametric models and competetive with the best non-parametric methods., Comment: 24 pages

Motion planning and control problems are embedded and essential in almost all robotics applications. These problems are often formulated as stochastic optimal control problems and solved using dynamic programming algorithms. Unfortunately, most existing algorithms that guarantee convergence to optimal solutions suffer from the curse of dimensionality: the run time of the algorithm grows exponentially with the dimension of the state space of the system. We propose novel dynamic programming algorithms that alleviate the curse of dimensionality in problems that exhibit certain low-rank structure. The proposed algorithms are based on continuous tensor decompositions recently developed by the authors. Essentially, the algorithms represent high-dimensional functions (e.g., the value function) in a compressed format, and directly perform dynamic programming computations (e.g., value iteration, policy iteration) in this format. Under certain technical assumptions, the new algorithms guarantee convergence towards optimal solutions with arbitrary precision. Furthermore, the run times of the new algorithms scale polynomially with the state dimension and polynomially with the ranks of the value function. This approach realizes substantial computational savings in "compressible" problem instances, where value functions admit low-rank approximations. We demonstrate the new algorithms in a wide range of problems, including a simulated six-dimensional agile quadcopter maneuvering example and a seven-dimensional aircraft perching example. In some of these examples, we estimate computational savings of up to ten orders of magnitude over standard value iteration algorithms. We further demonstrate the algorithms running in real time on board a quadcopter during a flight experiment under motion capture., Comment: 32 pages, 20 figures

We develop new approximation algorithms and data structures for representing and computing with multivariate functions using the functional tensor-train (FT), a continuous extension of the tensor-train (TT) decomposition. The FT represents functions using a tensor-train ansatz by replacing the three-dimensional TT cores with univariate matrix-valued functions. The main contribution of this paper is a framework to compute the FT that employs adaptive approximations of univariate fibers, and that is not tied to any tensorized discretization. The algorithm can be coupled with any univariate linear or nonlinear approximation procedure. We demonstrate that this approach can generate multivariate function approximations that are several orders of magnitude more accurate, for the same cost, than those based on the conventional approach of compressing the coefficient tensor of a tensor-product basis. Our approach is in the spirit of other continuous computation packages such as Chebfun, and yields an algorithm which requires the computation of "continuous" matrix factorizations such as the LU and QR decompositions of vector-valued functions. To support these developments, we describe continuous versions of an approximate maximum-volume cross approximation algorithm and of a rounding algorithm that re-approximates an FT by one of lower ranks. We demonstrate that our technique improves accuracy and robustness, compared to TT and quantics-TT approaches with fixed parameterizations, of high-dimensional integration, differentiation, and approximation of functions with local features such as discontinuities and other nonlinearities.

This paper examines experimental design procedures used to develop surrogates of computational models, exploring the interplay between experimental designs and approximation algorithms. We focus on two widely used approximation approaches, Gaussian process (GP) regression and non-intrusive polynomial approximation. First, we introduce algorithms for minimizing a posterior integrated variance (IVAR) design criterion for GP regression. Our formulation treats design as a continuous optimization problem that can be solved with gradient-based methods on complex input domains, without resorting to greedy approximations. We show that minimizing IVAR in this way yields point sets with good interpolation properties, and that it enables more accurate GP regression than designs based on entropy minimization or mutual information maximization. Second, using a Mercer kernel/eigenfunction perspective on GP regression, we identify conditions under which GP regression coincides with pseudospectral polynomial approximation. Departures from these conditions can be understood as changes either to the kernel or to the experimental design itself. We then show how IVAR-optimal designs, while sacrificing discrete orthogonality of the kernel eigenfunctions, can yield lower approximation error than orthogonalizing point sets. Finally, we compare the performance of adaptive Gaussian process regression and adaptive pseudospectral approximation for several classes of target functions, identifying features that are favorable to the GP + IVAR approach.

Surrogate models for computational simulations are input-output approximations that allow computationally intensive analyses, such as uncertainty propagation and inference, to be performed efficiently. When a simulation output does not depend smoothly on its inputs, the error and convergence rate of many approximation methods deteriorate substantially. This paper details a method for efficiently localizing discontinuities in the input parameter domain, so that the model output can be approximated as a piecewise smooth function. The approach comprises an initialization phase, which uses polynomial annihilation to assign function values to different regions and thus seed an automated labeling procedure, followed by a refinement phase that adaptively updates a kernel support vector machine representation of the separating surface via active learning. The overall approach avoids structured grids and exploits any available simplicity in the geometry of the separating surface, thus reducing the number of model evaluations required to localize the discontinuity. The method is illustrated on examples of up to eleven dimensions, including algebraic models and ODE/PDE systems, and demonstrates improved scaling and efficiency over other discontinuity localization approaches.