Jiangjiang Zhang

Efficient Bayesian experimental design for contaminant source identification

In this study, an efficient full Bayesian approach is developed for the optimal sampling well location design and source parameters identification of groundwater contaminants. An information measure, i.e., the relative entropy, is employed to quantify the information gain from concentration measurements in identifying unknown parameters. In this approach, the sampling locations that give the maximum expected relative entropy are selected as the optimal design. After the sampling locations are determined, a Bayesian approach based on Markov Chain Monte Carlo (MCMC) is used to estimate unknown parameters. In both the design and estimation, the contaminant transport equation is required to be solved many times to evaluate the likelihood. To reduce the computational burden, an interpolation method based on the adaptive sparse grid is utilized to construct a surrogate for the contaminant transport equation. The approximated likelihood can be evaluated directly from the surrogate, which greatly accelerates the design and estimation process. The accuracy and efficiency of our approach are demonstrated through numerical case studies. It is shown that the methods can be used to assist in both single sampling location and monitoring network design for contaminant source identifications in groundwater.

An adaptive Gaussian process‐based method for efficient Bayesian experimental design in groundwater contaminant source identification problems

Surrogate models are commonly used in Bayesian approaches such as Markov Chain Monte Carlo (MCMC) to avoid repetitive CPU-demanding model evaluations. However, the approximation error of a surrogate may lead to biased estimation of the posterior distribution. This bias can be corrected by constructing a very accurate surrogate or implementing MCMC in a two-stage manner. Since the two-stage MCMC requires extra original model evaluations after surrogate evaluations, the computational cost is still high. If the information of measurement is incorporated, a locally accurate surrogate can be adaptively constructed with low computational cost. Based on this idea, we integrate Gaussian process (GP) and MCMC to adaptively construct locally accurate surrogates for Bayesian experimental design in groundwater contaminant source identification problems. Moreover, the uncertainty estimate of GP approximation error is incorporated in the Bayesian formula to avoid over-confident estimation of the posterior distribution. The proposed approach is tested with a numerical case study. Without sacrificing the estimation accuracy, the new approach achieves about 200 times of speed-up compared to our previous work which implemented MCMC in a two-stage manner.

An Iterative Local Updating Ensemble Smoother for Estimation and Uncertainty Assessment of Hydrologic Model Parameters With Multimodal Distributions

Ensemble smoother (ES) has been widely used in inverse modeling of hydrologic systems. However, for problems where the distribution of model parameters is multimodal, using ES directly would be problematic. One popular solution is to use a clustering algorithm to identify each mode and update the clusters with ES separately. However, this strategy may not be very efficient when the dimension of parameter space is high or the number of modes is large. Alternatively, we propose in this paper a very simple and efficient algorithm, i.e., the iterative local updating ensemble smoother (ILUES), to explore multimodal distributions of model parameters in nonlinear hydrologic systems. The ILUES algorithm works by updating local ensembles of each sample with ES to explore possible multimodal distributions. To achieve satisfactory data matches in nonlinear problems, we adopt an iterative form of ES to assimilate the measurements multiple times. Numerical cases involving nonlinearity and multimodality are tested to illustrate the performance of the proposed method. It is shown that overall the ILUES algorithm can well quantify the parametric uncertainties of complex hydrologic models, no matter whether the multimodal distribution exists.

Inverse Modeling of Hydrologic Systems with Adaptive Multifidelity Markov Chain Monte Carlo Simulations

Markov chain Monte Carlo (MCMC) simulation methods are widely used to assess parametric uncertainties of hydrologic models conditioned on measurements of observable state variables. However, when the model is CPU-intensive and high-dimensional, the computational cost of MCMC simulation will be prohibitive. In this situation, a CPU-efficient while less accurate low-fidelity model (e.g., a numerical model with a coarser discretization, or a data-driven surrogate) is usually adopted. Nowadays, multi-fidelity simulation methods that can take advantage of both the efficiency of the low-fidelity model and the accuracy of the high-fidelity model are gaining popularity. In the MCMC simulation, as the posterior distribution of the unknown model parameters is the region of interest, it is wise to distribute most of the computational budget (i.e., the high-fidelity model evaluations) therein. Based on this idea, in this paper we propose an adaptive multi-fidelity MCMC algorithm for efficient inverse modeling of hydrologic systems. In this method, we evaluate the high-fidelity model mainly in the posterior region through iteratively running MCMC based on a Gaussian process (GP) system that is adaptively constructed with multi-fidelity simulation. The error of the GP system is rigorously considered in the MCMC simulation and gradually reduced to a negligible level in the posterior region. Thus, the proposed method can obtain an accurate estimate of the posterior distribution with a small number of the high-fidelity model evaluations. The performance of the proposed method is demonstrated by three numerical case studies in inverse modeling of hydrologic systems.

Bayesian Monitoring Design for Streambed Heat Tracing: Numerical Simulation and Sandbox Experiments: Bayesian Monitoring Design for Streambed Heat Tracing: Numerical Simulation and Sandbox Experiments

Heat tracing methods have been widely employed for subsurface characterization. Nevertheless, there were very few studies regarding the optimal monitoring design for heat tracing in heterogeneous streambeds. In this study, we addressed this issue by proposing an efficient optimal design framework to collect the most informative diurnal temperature signal for Bayesian estimation of streambed hydraulic conductivities. The data worth (DW) was measured by the expected relative entropy between the prior and posterior distributions of the conductivity field. An adaptively refined Gaussian process surrogate was employed to alleviate the computational burden, resulting in at least three orders of magnitude of speed-up. The applicability of the optimal experimental design framework was evaluated by both numerical and sandbox experimental cases. Results showed that the most informative locations centered in the transition zones among the main patterns of the hydraulic conductivity field, while the most informative times centered in a short period after the minimum/maximum temperature appeared. With the fixed number of measurements, extending the calibration period was more beneficial than increasing the monitoring frequency in improving the estimation results. To our best knowledge, this work is the first study on Bayesian monitoring design for streambed characterization with the heat tracing method. The method and results can provide guidance on selecting monitoring strategies under budget-limited conditions.

Bayesian inference for kinetic models of biotransformation using a generalized rate equation

Selecting proper rate equations for the kinetic models is essential to quantify biotransformation processes in the environment. Bayesian model selection method can be used to evaluate the candidate models. However, comparisons of all plausible models can result in high computational cost, while limiting the number of candidate models may lead to biased results. In this work, we developed an integrated Bayesian method to simultaneously perform model selection and parameter estimation by using a generalized rate equation. In the approach, the model hypotheses were represented by discrete parameters and the rate constants were represented by continuous parameters. Then Bayesian inference of the kinetic models was solved by implementing Markov Chain Monte Carlo simulation for parameter estimation with the mixed (i.e., discrete and continuous) priors. The validity of this approach was illustrated through a synthetic case and a nitrogen transformation experimental study. It showed that our method can successfully identify the plausible models and parameters, as well as uncertainties therein. Thus this method can provide a powerful tool to reveal more insightful information for the complex biotransformation processes.