David A. Barajas‐Solano

Yifei Zong, David Barajas-Solano, Alexandre M. Tartakovsky

We propose a randomized physics-informed neural network (PINN) or rPINN method for uncertainty quantification in inverse partial differential equation (PDE) problems with noisy data. This method is used to quantify uncertainty in the inverse PDE PINN solutions. Recently, the Bayesian PINN (BPINN) method was proposed, where the posterior distribution of the PINN parameters was formulated using the Bayes' theorem and sampled using approximate inference methods such as the Hamiltonian Monte Carlo (HMC) and variational inference (VI) methods. In this work, we demonstrate that HMC fails to converge for non-linear inverse PDE problems. As an alternative to HMC, we sample the distribution by solving the stochastic optimization problem obtained by randomizing the PINN loss function. The effectiveness of the rPINN method is tested for linear and non-linear Poisson equations, and the diffusion equation with a high-dimensional space-dependent diffusion coefficient. The rPINN method provides informative distributions for all considered problems. For the linear Poisson equation, HMC and rPINN produce similar distributions, but rPINN is on average 27 times faster than HMC. For the non-linear Poison and diffusion equations, the HMC method fails to converge because a single HMC chain cannot sample multiple modes of the posterior distribution of the PINN parameters in a reasonable amount of time.

Yu-Hong Yeung, David A. Barajas-Solano, Alexandre M. Tartakovsky

We present a model inversion algorithm, CKLEMAP, for data assimilation and parameter estimation in partial differential equation models of physical systems with spatially heterogeneous parameter fields. These fields are approximated using low-dimensional conditional Karhunen-Loéve expansions, which are constructed using Gaussian process regression models of these fields trained on the parameters' measurements. We then assimilate measurements of the state of the system and compute the maximum a posteriori estimate of the CKLE coefficients by solving a nonlinear least-squares problem. When solving this optimization problem, we efficiently compute the Jacobian of the vector objective by exploiting the sparsity structure of the linear system of equations associated with the forward solution of the physics problem. The CKLEMAP method provides better scalability compared to the standard MAP method. In the MAP method, the number of unknowns to be estimated is equal to the number of elements in the numerical forward model. On the other hand, in CKLEMAP, the number of unknowns (CKLE coefficients) is controlled by the smoothness of the parameter field and the number of measurements, and is in general much smaller than the number of discretization nodes, which leads to a significant reduction of computational cost with respect to the standard MAP method. To show its advantage in scalability, we apply CKLEMAP to estimate the transmissivity field in a two-dimensional steady-state subsurface flow model of the Hanford Site by assimilating synthetic measurements of transmissivity and hydraulic head. We find that the execution time of CKLEMAP scales nearly linearly as $N^{1.33}$, where $N$ is the number of discretization nodes, while the execution time of standard MAP scales as $N^{2.91}$. The CKLEMAP method improved execution time without sacrificing accuracy when compared to the standard MAP.

Yu-Hong Yeung, Ramakrishna Tipireddy, David A. Barajas-Solano et al.

We propose a methodology for improving the accuracy of surrogate models of the observable response of physical systems as a function of the systems' spatially heterogeneous parameter fields with applications to uncertainty quantification and parameter estimation in high-dimensional problems. Practitioners often formulate finite-dimensional representations of spatially heterogeneous parameter fields using truncated unconditional Karhunen-Loéve expansions (KLEs) for a certain choice of unconditional covariance kernel and construct surrogate models of the observable response with respect to the random variables in the KLE. When direct measurements of the parameter fields are available, we propose improving the accuracy of these surrogate models by representing the parameter fields via conditional Karhunen-Loéve expansions (CKLEs). CKLEs are constructed by conditioning the covariance kernel of the unconditional expansion on the direct measurements via Gaussian process regression and then truncating the corresponding KLE. We apply the proposed methodology to constructing surrogate models via the Basis Adaptation (BA) method of the stationary hydraulic head response, measured at spatially discrete observation locations, of a groundwater flow model of the Hanford Site, as a function of the 1,000-dimensional representation of the model's log-transmissivity field. We find that BA surrogate models of the hydraulic head based on CKLEs are more accurate than BA surrogate models based on unconditional expansions for forward uncertainty quantification tasks. Furthermore, we find that inverse estimates of the hydraulic transmissivity field computed using CKLE-based BA surrogate models are more accurate than those computed using unconditional BA surrogate models.

S. Sinha, Sai P. Nandanoori, David Barajas-Solano

Recent advancements in sensing and communication facilitate obtaining high-frequency real-time data from various physical systems like power networks, climate systems, biological networks, etc. However, since the data are recorded by physical sensors, it is natural that the obtained data is corrupted by measurement noise. In this paper, we present a novel algorithm for online real-time learning of dynamical systems from noisy time-series data, which employs the Robust Koopman operator framework to mitigate the effect of measurement noise. The proposed algorithm has three main advantages: a) it allows for online real-time monitoring of a dynamical system; b) it obtains a linear representation of the underlying dynamical system, thus enabling the user to use linear systems theory for analysis and control of the system; c) it is computationally fast and less intensive than the popular Extended Dynamic Mode Decomposition (EDMD) algorithm. We illustrate the efficiency of the proposed algorithm by applying it to identify the Van der Pol oscillator, the IEEE 68 bus system, and a ring network of Van der Pol oscillators.

Yifei Zong, David Barajas-Solano, Alexandre M. Tartakovsky

We propose a physics-informed machine learning method for uncertainty quantification in high-dimensional inverse problems. In this method, the states and parameters of partial differential equations (PDEs) are approximated with truncated conditional Karhunen-Loève expansions (CKLEs), which, by construction, match the measurements of the respective variables. The maximum a posteriori (MAP) solution of the inverse problem is formulated as a minimization problem over CKLE coefficients where the loss function is the sum of the norm of PDE residuals and the $\ell_2$ regularization term. This MAP formulation is known as the physics-informed CKLE (PICKLE) method. Uncertainty in the inverse solution is quantified in terms of the posterior distribution of CKLE coefficients, and we sample the posterior by solving a randomized PICKLE minimization problem, formulated by adding zero-mean Gaussian perturbations in the PICKLE loss function. We call the proposed approach the randomized PICKLE (rPICKLE) method. For linear and low-dimensional nonlinear problems (15 CKLE parameters), we show analytically and through comparison with Hamiltonian Monte Carlo (HMC) that the rPICKLE posterior converges to the true posterior given by the Bayes rule. For high-dimensional non-linear problems with 2000 CKLE parameters, we numerically demonstrate that rPICKLE posteriors are highly informative--they provide mean estimates with an accuracy comparable to the estimates given by the MAP solution and the confidence interval that mostly covers the reference solution. We are not able to obtain the HMC posterior to validate rPICKLE's convergence to the true posterior due to the HMC's prohibitive computational cost for the considered high-dimensional problems. Our results demonstrate the advantages of rPICKLE over HMC for approximately sampling high-dimensional posterior distributions subject to physics constraints.

Subashree Venkatasubramanian, David A. Barajas-Solano

We present a deep-learning Variational Encoder-Decoder (VED) framework for learning data-driven low-dimensional representations of the relationship between high-dimensional parameters of a physical system and the system's high-dimensional observable response. The framework consists of two deep learning-based probabilistic transformations: An encoder mapping parameters to latent codes and a decoder mapping latent codes to the observable response. The hyperparameters of these transformations are identified by maximizing a variational lower bound on the log-conditional distribution of the observable response given parameters. To promote the disentanglement of latent codes, we equip this variational loss with a penalty on the off-diagonal entries of the aggregate distribution covariance of codes. This regularization penalty encourages the pushforward of a standard Gaussian distribution of latent codes to approximate the marginal distribution of the observable response. Using the proposed framework we successfully model the hydraulic pressure response at observation wells of a groundwater flow model as a function of its discrete log-hydraulic transmissivity field. Compared to the canonical correlation analysis encoding, the VED model achieves a lower-dimensional latent representation, with as low as $r = 50$ latent dimensions without a significant loss of reconstruction accuracy. We explore the impact of regularization on model performance, finding that KL-divergence and covariance regularization improve feature disentanglement in latent space while maintaining reconstruction accuracy. Furthermore, we evaluate the generative capabilities of the regularized model by decoding random Gaussian noise, revealing that tuning both $β$ and $λ$ parameters enhances the quality of the generated observable response data.

Jice Zeng, Yuanzhe Wang, Alexandre M. Tartakovsky et al.

We present a likelihood-free probabilistic inversion method based on normalizing flows for high-dimensional inverse problems. The proposed method is composed of two complementary networks: a summary network for data compression and an inference network for parameter estimation. The summary network encodes raw observations into a fixed-size vector of summary features, while the inference network generates samples of the approximate posterior distribution of the model parameters based on these summary features. The posterior samples are produced in a deep generative fashion by sampling from a latent Gaussian distribution and passing these samples through an invertible transformation. We construct this invertible transformation by sequentially alternating conditional invertible neural network and conditional neural spline flow layers. The summary and inference networks are trained simultaneously. We apply the proposed method to an inversion problem in groundwater hydrology to estimate the posterior distribution of the log-conductivity field conditioned on spatially sparse time-series observations of the system's hydraulic head responses.The conductivity field is represented with 706 degrees of freedom in the considered problem.The comparison with the likelihood-based iterative ensemble smoother PEST-IES method demonstrates that the proposed method accurately estimates the parameter posterior distribution and the observations' predictive posterior distribution at a fraction of the inference time of PEST-IES.

Yu-Hong Yeung, David A. Barajas-Solano, Alexandre M. Tartakovsky

We develop a physics-informed machine learning approach for large-scale data assimilation and parameter estimation and apply it for estimating transmissivity and hydraulic head in the two-dimensional steady-state subsurface flow model of the Hanford Site given synthetic measurements of said variables. In our approach, we extend the physics-informed conditional Karhunen-Loéve expansion (PICKLE) method for modeling subsurface flow with unknown flux (Neumann) and varying head (Dirichlet) boundary conditions. We demonstrate that the PICKLE method is comparable in accuracy with the standard maximum a posteriori (MAP) method, but is significantly faster than MAP for large-scale problems. Both methods use a mesh to discretize the computational domain. In MAP, the parameters and states are discretized on the mesh; therefore, the size of the MAP parameter estimation problem directly depends on the mesh size. In PICKLE, the mesh is used to evaluate the residuals of the governing equation, while the parameters and states are approximated by the truncated conditional Karhunen-Loéve expansions with the number of parameters controlled by the smoothness of the parameter and state fields, and not by the mesh size. For a considered example, we demonstrate that the computational cost of PICKLE increases near linearly (as $N_{FV}^{1.15}$) with the number of grid points $N_{FV}$, while that of MAP increases much faster as $N_{FV}^{3.28}$. We demonstrated that once trained for one set of Dirichlet boundary conditions (i.e., one river stage), the PICKLE method provides accurate estimates of the hydraulic head for any value of the Dirichlet boundary conditions (i.e., for any river stage).

Tong Ma, David Alonso Barajas-Solano, Ramakrishna Tipireddy et al.

Real-time state estimation and forecasting is critical for efficient operation of power grids. In this paper, a physics-informed Gaussian process regression (PhI-GPR) method is presented and used for probabilistic forecasting and estimating the phase angle, angular speed, and wind mechanical power of a three-generator power grid system using sparse measurements. In standard data-driven Gaussian process regression (GPR), parameterized models for the prior statistics are fit by maximizing the marginal likelihood of observed data, whereas in PhI-GPR, we compute the prior statistics by solving stochastic equations governing power grid dynamics. The short-term forecast of a power grid system dominated by wind generation is complicated by the stochastic nature of the wind and the resulting uncertain mechanical wind power. Here, we assume that the power-grid dynamic is governed by the swing equations, and we treat the unknown terms in the swing equations (specifically, the mechanical wind power) as random processes, which turns these equations into stochastic differential equations. We solve these equations for the mean and variance of the power grid system using the Monte Carlo simulations method. We demonstrate that the proposed PhI-GPR method can accurately forecast and estimate both observed and unobserved states, including the mean behavior and associated uncertainty. For observed states, we show that PhI-GPR provides a forecast comparable to the standard data-driven GPR, with both forecasts being significantly more accurate than the autoregressive integrated moving average (ARIMA) forecast. We also show that the ARIMA forecast is much more sensitive to observation frequency and measurement errors than the PhI-GPR forecast.

Daniel Dylewsky, David Barajas-Solano, Tong Ma et al.

Time series forecasting remains a central challenge problem in almost all scientific disciplines. We introduce a novel load forecasting method in which observed dynamics are modeled as a forced linear system using Dynamic Mode Decomposition (DMD) in time delay coordinates. Central to this approach is the insight that grid load, like many observables on complex real-world systems, has an "almost-periodic" character, i.e., a continuous Fourier spectrum punctuated by dominant peaks, which capture regular (e.g., daily or weekly) recurrences in the dynamics. The forecasting method presented takes advantage of this property by (i) regressing to a deterministic linear model whose eigenspectrum maps onto those peaks, and (ii) simultaneously learning a stochastic Gaussian process regression (GPR) process to actuate this system. Our forecasting algorithm is compared against state-of-the-art forecasting techniques not using additional explanatory variables and is shown to produce superior performance. Moreover, its use of linear intrinsic dynamics offers a number of desirable properties in terms of interpretability and parsimony. Results are presented for a test case using load data from an electrical grid. Load forecasting is an essential challenge in power systems engineering, with major implications for real-time control, pricing, maintenance, and security decisions.

QiZhi He, David Brajas-Solano, Guzel Tartakovsky et al.

Data assimilation for parameter and state estimation in subsurface transport problems remains a significant challenge due to the sparsity of measurements, the heterogeneity of porous media, and the high computational cost of forward numerical models. We present a physics-informed deep neural networks (DNNs) machine learning method for estimating space-dependent hydraulic conductivity, hydraulic head, and concentration fields from sparse measurements. In this approach, we employ individual DNNs to approximate the unknown parameters (e.g., hydraulic conductivity) and states (e.g., hydraulic head and concentration) of a physical system, and jointly train these DNNs by minimizing the loss function that consists of the governing equations residuals in addition to the error with respect to measurement data. We apply this approach to assimilate conductivity, hydraulic head, and concentration measurements for joint inversion of the conductivity, hydraulic head, and concentration fields in a steady-state advection--dispersion problem. We study the accuracy of the physics-informed DNN approach with respect to data size, number of variables (conductivity and head versus conductivity, head, and concentration), DNNs size, and DNN initialization during training. We demonstrate that the physics-informed DNNs are significantly more accurate than standard data-driven DNNs when the training set consists of sparse data. We also show that the accuracy of parameter estimation increases as additional variables are inverted jointly.

Liu Yang, Sean Treichler, Thorsten Kurth et al.

Uncertainty quantification for forward and inverse problems is a central challenge across physical and biomedical disciplines. We address this challenge for the problem of modeling subsurface flow at the Hanford Site by combining stochastic computational models with observational data using physics-informed GAN models. The geographic extent, spatial heterogeneity, and multiple correlation length scales of the Hanford Site require training a computationally intensive GAN model to thousands of dimensions. We develop a hierarchical scheme for exploiting domain parallelism, map discriminators and generators to multiple GPUs, and employ efficient communication schemes to ensure training stability and convergence. We developed a highly optimized implementation of this scheme that scales to 27,500 NVIDIA Volta GPUs and 4584 nodes on the Summit supercomputer with a 93.1% scaling efficiency, achieving peak and sustained half-precision rates of 1228 PF/s and 1207 PF/s.

Tong Ma, Renke Huang, David Barajas-Solano et al.

We propose a new forecasting method for predicting load demand and generation scheduling. Accurate week-long forecasting of load demand and optimal power generation is critical for efficient operation of power grid systems. In this work, we use a synthetic data set describing a power grid with 700 buses and 134 generators over a 365-days period with data synthetically generated at an hourly rate. The proposed approach for week-long forecasting is based on the Gaussian process regression (GPR) method, with prior covariance matrices of the quantities of interest (QoI) computed from ensembles formed by up to twenty preceding weeks of QoI observations. Then, we use these covariances within the GPR framework to forecast the QoIs for the following week. We demonstrate that the the proposed ensemble GPR (EGPR) method is capable of accurately forecasting weekly total load demand and power generation profiles. The EGPR method is shown to outperform traditional forecasting methods including the standard GPR and autoregressive integrated moving average (ARIMA) methods.

Xiu Yang, David Barajas-Solano, Guzel Tartakovsky et al.

In this work, we propose a new Gaussian process regression (GPR)-based multifidelity method: physics-informed CoKriging (CoPhIK). In CoKriging-based multifidelity methods, the quantities of interest are modeled as linear combinations of multiple parameterized stationary Gaussian processes (GPs), and the hyperparameters of these GPs are estimated from data via optimization. In CoPhIK, we construct a GP representing low-fidelity data using physics-informed Kriging (PhIK), and model the discrepancy between low- and high-fidelity data using a parameterized GP with hyperparameters identified via optimization. Our approach reduces the cost of optimization for inferring hyperparameters by incorporating partial physical knowledge. We prove that the physical constraints in the form of deterministic linear operators are satisfied up to an error bound. Furthermore, we combine CoPhIK with a greedy active learning algorithm for guiding the selection of additional observation locations. The efficiency and accuracy of CoPhIK are demonstrated for reconstructing the partially observed modified Branin function, reconstructing the sparsely observed state of a steady state heat transport problem, and learning a conservative tracer distribution from sparse tracer concentration measurements.