In this work, we propose a new Gaussian process regression (GPR) method: physics information aided Kriging (PhIK). In the standard data-driven Kriging, the unknown function of interest is usually treated as a Gaussian process with assumed stationary covariance with hyperparameters estimated from data. In PhIK, we compute the mean and covariance function from realizations of available stochastic models, e.g., from realizations of governing stochastic partial differential equations solutions. Such constructed Gaussian process generally is non-stationary, and does not assume a specific form of the covariance function. Our approach avoids the optimization step in data-driven GPR methods to identify the hyperparameters. More importantly, we prove that the physical constraints in the form of a deterministic linear operator are guaranteed in the resulting prediction. We also provide an error estimate in preserving the physical constraints when errors are included in the stochastic model realizations. To reduce the computational cost of obtaining stochastic model realizations, we propose a multilevel Monte Carlo estimate of the mean and covariance functions. Further, we present an active learning algorithm that guides the selection of additional observation locations. The efficiency and accuracy of PhIK are demonstrated for reconstructing a partially known modified Branin function, studying a three-dimensional heat transfer problem and learning a conservative tracer distribution from sparse concentration measurements.
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Deep kernel learning is a promising combination of deep neural networks and nonparametric function learning. However, as a data driven approach, the performance of deep kernel learning can still be restricted by scarce or insufficient data, especially in extrapolation tasks. To address these limitations, we propose Physics Informed Deep Kernel Learning (PI-DKL) that exploits physics knowledge represented by differential equations with latent sources. Specifically, we use the posterior function sample of the Gaussian process as the surrogate for the solution of the differential equation, and construct a generative component to integrate the equation in a principled Bayesian hybrid framework. For efficient and effective inference, we marginalize out the latent variables in the joint probability and derive a collapsed model evidence lower bound (ELBO), based on which we develop a stochastic model estimation algorithm. Our ELBO can be viewed as a nice, interpretable posterior regularization objective. On synthetic datasets and real-world applications, we show the advantage of our approach in both prediction accuracy and uncertainty quantification.
We construct a zig-zag process targeting a posterior distribution defined on a hybrid state space consisting of both discrete and continuous variables. The construction does not require any assumptions on the structure among discrete variables. We demonstrate our method on two examples in genetics based on the Kingman coalescent, showing that the zig-zag process can lead to efficiency gains of up to several orders of magnitude over classical Metropolis-Hastings algorithms, and that it is well suited to parallel computation. Our construction resembles existing techniques for Hamiltonian Monte Carlo on a hybrid state space, which suffers from implementationally and analytically complex boundary crossings when applied to the coalescent. We demonstrate that the continuous-time zig-zag process avoids these complications.
In this work we introduce a computational efficient data-driven framework suitable for quantifying the uncertainty in physical parameters of computer models, represented by differential equations. We construct physics-informed priors for differential equations, which are multi-output Gaussian process (GP) priors that encode the model's structure in the covariance function. We extend this into a fully Bayesian framework which allows quantifying the uncertainty of physical parameters and model predictions. Since physical models are usually imperfect descriptions of the real process, we allow the model to deviate from the observed data by considering a discrepancy function. For inference Hamiltonian Monte Carlo (HMC) sampling is used. This work is motivated by the need for interpretable parameters for the hemodynamics of the heart for personal treatment of hypertension. The model used is the arterial Windkessel model, which represents the hemodynamics of the heart through differential equations with physically interpretable parameters of medical interest. As most physical models, the Windkessel model is an imperfect description of the real process. To demonstrate our approach we simulate noisy data from a more complex physical model with known mathematical connections to our modeling choice. We show that without accounting for discrepancy, the posterior of the physical parameters deviates from the true value while when accounting for discrepancy gives reasonable quantification of physical parameters uncertainty and reduces the uncertainty in subsequent model predictions.
Stochastic PDE eigenvalue problems often arise in the field of uncertainty quantification, whereby one seeks to quantify the uncertainty in an eigenvalue, or its eigenfunction. In this paper we present an efficient multilevel quasi-Monte Carlo (MLQMC) algorithm for computing the expectation of the smallest eigenvalue of an elliptic eigenvalue problem with stochastic coefficients. Each sample evaluation requires the solution of a PDE eigenvalue problem, and so tackling this problem in practice is notoriously computationally difficult. We speed up the approximation of this expectation in four ways: we use a multilevel variance reduction scheme to spread the work over a hierarchy of FE meshes and truncation dimensions; we use QMC methods to efficiently compute the expectations on each level; we exploit the smoothness in parameter space and reuse the eigenvector from a nearby QMC point to reduce the number of iterations of the eigensolver; and we utilise a two-grid discretisation scheme to obtain the eigenvalue on the fine mesh with a single linear solve. The full error analysis of a basic MLQMC algorithm is given in the companion paper [Gilbert and Scheichl, 2022], and so in this paper we focus on how to further improve the efficiency and provide theoretical justification for using nearby QMC points and two-grid methods. Numerical results are presented that show the efficiency of our algorithm, and also show that the four strategies we employ are complementary.
Stochastic PDE eigenvalue problems are useful models for quantifying the uncertainty in several applications from the physical sciences and engineering, e.g., structural vibration analysis, the criticality of a nuclear reactor or photonic crystal structures. In this paper we present a simple multilevel quasi-Monte Carlo (MLQMC) method for approximating the expectation of the minimal eigenvalue of an elliptic eigenvalue problem with coefficients that are given as a series expansion of countably-many stochastic parameters. The MLQMC algorithm is based on a hierarchy of discretisations of the spatial domain and truncations of the dimension of the stochastic parameter domain. To approximate the expectations, randomly shifted lattice rules are employed. This paper is primarily dedicated to giving a rigorous analysis of the error of this algorithm. A key step in the error analysis requires bounds on the mixed derivatives of the eigenfunction with respect to both the stochastic and spatial variables simultaneously. Under stronger smoothness assumptions on the parametric dependence, our analysis also extends to multilevel higher-order quasi-Monte Carlo rules. An accompanying paper [Gilbert and Scheichl, 2022], focusses on practical extensions of the MLQMC algorithm to improve efficiency, and presents numerical results.
Bayesian approaches are appealing for constrained inference problems by allowing a probabilistic characterization of uncertainty, while providing a computational machinery for incorporating complex constraints in hierarchical models. However, the usual Bayesian strategy of placing a prior on the constrained space and conducting posterior computation with Markov chain Monte Carlo algorithms is often intractable. An alternative is to conduct inference for a less constrained posterior and project samples to the constrained space through a minimal distance mapping. We formalize and provide a unifying framework for such posterior projections. For theoretical tractability, we initially focus on constrained parameter spaces corresponding to closed and convex subsets of the original space. We then consider non-convex Stiefel manifolds. We provide a general formulation of projected posteriors in a Bayesian decision-theoretic framework. We show that asymptotic properties of the unconstrained posterior are transferred to the projected posterior, leading to asymptotically correct credible intervals. We demonstrate numerically that projected posteriors can have better performance that competitor approaches in real data examples.
Robust model predictive control (MPC) is a well-known control technique for model-based control with constraints and uncertainties. In classic robust tube-based MPC approaches, an open-loop control sequence is computed via periodically solving an online nominal MPC problem, which requires prior model information and frequent access to onboard computational resources. In this paper, we propose an efficient robust MPC solution based on receding horizon reinforcement learning, called r-LPC, for unknown nonlinear systems with state constraints and disturbances. The proposed r-LPC utilizes a Koopman operator-based prediction model obtained off-line from pre-collected input-output datasets. Unlike classic tube-based MPC, in each prediction time interval of r-LPC, we use an actor-critic structure to learn a near-optimal feedback control policy rather than a control sequence. The resulting closed-loop control policy can be learned off-line and deployed online or learned online in an asynchronous way. In the latter case, online learning can be activated whenever necessary; for instance, the safety constraint is violated with the deployed policy. The closed-loop recursive feasibility, robustness, and asymptotic stability are proven under function approximation errors of the actor-critic networks. Simulation and experimental results on two nonlinear systems with unknown dynamics and disturbances have demonstrated that our approach has better or comparable performance when compared with tube-based MPC and LQR, and outperforms a recently developed actor-critic learning approach.
The paper addresses joint sparsity selection in the regression coefficient matrix and the error precision (inverse covariance) matrix for high-dimensional multivariate regression models in the Bayesian paradigm. The selected sparsity patterns are crucial to help understand the network of relationships between the predictor and response variables, as well as the conditional relationships among the latter. While Bayesian methods have the advantage of providing natural uncertainty quantification through posterior inclusion probabilities and credible intervals, current Bayesian approaches either restrict to specific sub-classes of sparsity patterns and/or are not scalable to settings with hundreds of responses and predictors. Bayesian approaches which only focus on estimating the posterior mode are scalable, but do not generate samples from the posterior distribution for uncertainty quantification. Using a bi-convex regression based generalized likelihood and spike-and-slab priors, we develop an algorithm called Joint Regression Network Selector (JRNS) for joint regression and covariance selection which (a) can accommodate general sparsity patterns, (b) provides posterior samples for uncertainty quantification, and (c) is scalable and orders of magnitude faster than the state-of-the-art Bayesian approaches providing uncertainty quantification. We demonstrate the statistical and computational efficacy of the proposed approach on synthetic data and through the analysis of selected cancer data sets. We also establish high-dimensional posterior consistency for one of the developed algorithms.
Implicit probabilistic models are models defined naturally in terms of a sampling procedure and often induces a likelihood function that cannot be expressed explicitly. We develop a simple method for estimating parameters in implicit models that does not require knowledge of the form of the likelihood function or any derived quantities, but can be shown to be equivalent to maximizing likelihood under some conditions. Our result holds in the non-asymptotic parametric setting, where both the capacity of the model and the number of data examples are finite. We also demonstrate encouraging experimental results.
In this paper we introduce a covariance framework for the analysis of EEG and MEG data that takes into account observed temporal stationarity on small time scales and trial-to-trial variations. We formulate a model for the covariance matrix, which is a Kronecker product of three components that correspond to space, time and epochs/trials, and consider maximum likelihood estimation of the unknown parameter values. An iterative algorithm that finds approximations of the maximum likelihood estimates is proposed. We perform a simulation study to assess the performance of the estimator and investigate the influence of different assumptions about the covariance factors on the estimated covariance matrix and on its components. Apart from that, we illustrate our method on real EEG and MEG data sets. The proposed covariance model is applicable in a variety of cases where spontaneous EEG or MEG acts as source of noise and realistic noise covariance estimates are needed for accurate dipole localization, such as in evoked activity studies, or where the properties of spontaneous EEG or MEG are themselves the topic of interest, such as in combined EEG/fMRI experiments in which the correlation between EEG and fMRI signals is investigated.
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