Richard D. Braatz

Prabhat K. Mishra, Joel A. Paulson, Richard D. Braatz

This article is devoted to providing a review of mathematical formulations in which Polynomial Chaos Theory (PCT) has been incorporated into stochastic model predictive control (SMPC). In the past decade, PCT has been shown to provide a computationally tractable way to perform complete and accurate uncertainty propagation through (smooth) nonlinear dynamic systems. As such, it represents a very useful computational tool for accelerating the computations needed in SMPC with time invariant uncertainties. It turns out that it can also be used to reduce complexity of chance constraints, which are an important component of SMPC. In this paper, we provide an overview of PCT and discuss how it can be applied in such time invariant settings.

Joachim Schaeffer, Richard Braatz

The ever-increasing quantity of multivariate process data is driving a need for skilled engineers to analyze, interpret, and build models from such data. Multivariate data analytics relies heavily on linear algebra, optimization, and statistics and can be challenging for students to understand given that most curricula do not have strong coverage in the latter three topics. This article describes interactive software - the Latent Variable Demonstrator (LAVADE) - for teaching, learning, and understanding latent variable methods. In this software, users can interactively compare latent variable methods such as Partial Least Squares (PLS), and Principal Component Regression (PCR) with other regression methods such as Least Absolute Shrinkage and Selection Operator (lasso), Ridge Regression (RR), and Elastic Net (EN). LAVADE helps to build intuition on choosing appropriate methods, hyperparameter tuning, and model coefficient interpretation, fostering a conceptual understanding of the algorithms' differences. The software contains a data generation method and three chemical process datasets, allowing for comparing results of datasets with different levels of complexity. LAVADE is released as open-source software so that others can apply and advance the tool for use in teaching or research.

Joachim Schaeffer, Paul Gasper, Esteban Garcia-Tamayo et al.

Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various resistance, capacitive, inductive, or diffusion responses. For small data sets, this procedure can be conducted manually; however, it is not feasible to manually define a proper ECM for extensive data sets with a wide range of EIS responses. Automatic identification of an ECM would substantially accelerate the analysis of large sets of EIS data. We showcase machine learning methods to classify the ECMs of 9,300 impedance spectra provided by QuantumScape for the BatteryDEV hackathon. The best-performing approach is a gradient-boosted tree model utilizing a library to automatically generate features, followed by a random forest model using the raw spectral data. A convolutional neural network using boolean images of Nyquist representations is presented as an alternative, although it achieves a lower accuracy. We publish the data and open source the associated code. The approaches described in this article can serve as benchmarks for further studies. A key remaining challenge is the identifiability of the labels, underlined by the model performances and the comparison of misclassified spectra.

Leilei Cui, Richard D. Braatz

A gradient-based method is proposed for solving the linear quadratic regulator (LQR) problem for linear systems with nonlinear dependence on time-invariant probabilistic parametric uncertainties. The approach explicitly accounts for model uncertainty and ensures robust performance. By leveraging polynomial chaos theory (PCT) in conjunction with policy optimization techniques, the original stochastic system is lifted into a high-dimensional linear time-invariant (LTI) system with structured state-feedback control. A first-order gradient descent algorithm is then developed to directly optimize the structured feedback gain and iteratively minimize the LQR cost. We rigorously establish linear convergence of the gradient descent algorithm and show that the PCT-based approximation error decays algebraically at a rate $O(N^{-p})$ for any positive integer $p$, where $N$ denotes the order of the polynomials. Numerical examples demonstrate that the proposed method achieves significantly higher computational efficiency than conventional bilinear matrix inequality (BMI)-based approaches.

Liang Wu, Yunhong Che, Wallace Gian Yion Tan et al.

Lasso problems arise in many areas, including signal processing, machine learning, and control, and are closely connected to sparse coding mechanisms observed in neuroscience. A continuous-time ordinary differential equation (ODE) representation of the Lasso problem not only enables its solution on analog computers but also provides a framework for interpreting neurophysiological phenomena. This article proposes a fixed-time-stable ODE representation of the Lasso problem by first transforming it into a smooth nonnegative quadratic program (QP) and then designing a projection-free Newton-based ODE representation of the Lasso problem by first transforming it into a smooth nonnegative quadratic program (QP) and then designing a projection-free Newton-based fixed-time-stable ODE system for solving the corresponding Karush-Kuhn-Tucker (KKT) conditions. Moreover, the settling time of the ODE is independent of the problem data and can be arbitrarily prescribed. Numerical experiments verify that the trajectory reaches the optimal solution within the prescribed time.

Yingjie Ma, Jing Guo, Richard D. Braatz

Efficient implementation of nonlinear model predictive control (NMPC) for bioprocesses remains challenging because large nonlinear models are difficult to organize, simulate, and embed within optimization and control workflows. This difficulty is particularly pronounced for large-scale and multiscale systems that require hierarchical model construction and customized simulation strategies. To address this issue, we present GlycoPy, a CasADi-based Python framework for hierarchical modeling, optimization, and control of bioprocesses. GlycoPy combines an equation-oriented, object-oriented modeling architecture with CasADi's symbolic and differentiable computational capabilities, enabling hierarchical model composition, numerical and symbolic simulation, parameter estimation, dynamic optimization, and NMPC within a unified workflow. A key feature of the framework is its support for customized differentiable simulation algorithms that can be embedded directly in gradient-based optimization and control. GlycoPy is demonstrated on a multiscale monoclonal antibody glycosylation process in Chinese hamster ovary cell culture, where it is used for hierarchical model construction, quasi-steady-state simulation, and adaptive NMPC. The results show that GlycoPy provides a practical and reusable framework for applying advanced optimization and control methods to computationally demanding bioprocesses.

Joachim Schaeffer, Eric Lenz, Duncan Gulla et al.

Health monitoring, fault analysis, and detection are critical for the safe and sustainable operation of battery systems. We apply Gaussian process resistance models on lithium iron phosphate battery field data to effectively separate the time-dependent and operating point-dependent resistance. The data set contains 29 battery systems returned to the manufacturer for warranty, each with eight cells in series, totaling 232 cells and 131 million data rows. We develop probabilistic fault detection rules using recursive spatiotemporal Gaussian processes. These processes allow the quick processing of over a million data points, enabling advanced online monitoring and furthering the understanding of battery pack failure in the field. The analysis underlines that often, only a single cell shows abnormal behavior or a knee point, consistent with weakest-link failure for cells connected in series, amplified by local resistive heating. The results further the understanding of how batteries degrade and fail in the field and demonstrate the potential of efficient online monitoring based on data. We open-source the code and publish the large data set upon completion of the review of this article.

Joachim Schaeffer, Giacomo Galuppini, Jinwook Rhyu et al.

Batteries are dynamic systems with complicated nonlinear aging, highly dependent on cell design, chemistry, manufacturing, and operational conditions. Prediction of battery cycle life and estimation of aging states is important to accelerate battery R&D, testing, and to further the understanding of how batteries degrade. Beyond testing, battery management systems rely on real-time models and onboard diagnostics and prognostics for safe operation. Estimating the state of health and remaining useful life of a battery is important to optimize performance and use resources optimally. This tutorial begins with an overview of first-principles, machine learning, and hybrid battery models. Then, a typical pipeline for the development of interpretable machine learning models is explained and showcased for cycle life prediction from laboratory testing data. We highlight the challenges of machine learning models, motivating the incorporation of physics in hybrid modeling approaches, which are needed to decipher the aging trajectory of batteries but require more data and further work on the physics of battery degradation. The tutorial closes with a discussion on generalization and further research directions.

Sebastian Hirt, Andreas Höhl, Joachim Schaeffer et al.

Tuning parameters in model predictive control (MPC) presents significant challenges, particularly when there is a notable discrepancy between the controller's predictions and the actual behavior of the closed-loop plant. This mismatch may stem from factors like substantial model-plant differences, limited prediction horizons that do not cover the entire time of interest, or unforeseen system disturbances. Such mismatches can jeopardize both performance and safety, including constraint satisfaction. Traditional methods address this issue by modifying the finite horizon cost function to better reflect the overall operational cost, learning parts of the prediction model from data, or implementing robust MPC strategies, which might be either computationally intensive or overly cautious. As an alternative, directly optimizing or learning the controller parameters to enhance closed-loop performance has been proposed. We apply Bayesian optimization for efficient learning of unknown model parameters and parameterized constraint backoff terms, aiming to improve closed-loop performance of battery fast charging. This approach establishes a hierarchical control framework where Bayesian optimization directly fine-tunes closed-loop behavior towards a global and long-term objective, while MPC handles lower-level, short-term control tasks. For lithium-ion battery fast charging, we show that the learning approach not only ensures safe operation but also maximizes closed-loop performance. This includes maintaining the battery's operation below its maximum terminal voltage and reducing charging times, all achieved using a standard nominal MPC model with a short horizon and notable initial model-plant mismatch.

Pedro Seber, Richard D. Braatz

Interpretable architectures can have advantages over black-box architectures, and interpretability is essential for the application of machine learning in critical settings, such as aviation or medicine. However, the simplest, most commonly used interpretable architectures, such as LASSO or elastic net (EN), are limited to linear predictions and have poor feature selection capabilities. In this work, we introduce the LASSO-Clip-EN (LCEN) algorithm for the creation of nonlinear, interpretable machine learning models. LCEN is tested on a wide variety of artificial and empirical datasets, frequently creating more accurate, sparser models than other architectures, including those for building sparse, nonlinear models. LCEN is robust against many issues typically present in datasets and modeling, including noise, multicollinearity, data scarcity, and hyperparameter variance. LCEN is also able to rediscover multiple physical laws from empirical data and, for processes with no known physical laws, LCEN achieves better results than many other dense and sparse methods -- including using 10.8-fold fewer features than dense methods and 8.1-fold fewer features than EN on one dataset, and is comparable to or better than ANNs on multiple datasets.

Mohammed Aatif Shahab, Francesco Destro, Richard D. Braatz

The biopharmaceutical industry is increasingly developing digital twins to digitalize and automate the manufacturing process in response to the growing market demands. However, this shift presents significant challenges for human operators, as the complexity and volume of information can overwhelm their ability to manage the process effectively. These issues are compounded when digital twins are designed without considering interaction and collaboration with operators, who are responsible for monitoring processes and assessing situations, particularly during abnormalities. Our review of current trends in biopharma digital twin development reveals a predominant focus on technology and often overlooks the critical role of human operators. To bridge this gap, this article proposes a collaborative intelligence framework that emphasizes the integration of operators with digital twins. Approaches to system design that can enhance operator trust and human-machine interface usability are presented. Moreover, innovative training programs for preparing operators to understand and utilize digital twins are discussed. The framework outlined in this article aims to enhance collaboration between operators and digital twins effectively by using their full capabilities to boost resilience and productivity in biopharmaceutical manufacturing.

Joachim Schaeffer, Jinwook Rhyu, Robin Droop et al.

Linear regression is often deemed inherently interpretable; however, challenges arise for high-dimensional data. We focus on further understanding how linear regression approximates nonlinear responses from high-dimensional functional data, motivated by predicting cycle life for lithium-ion batteries. We develop a linearization method to derive feature coefficients, which we compare with the closest regression coefficients of the path of regression solutions. We showcase the methods on battery data case studies where a single nonlinear compressing feature, $g\colon \mathbb{R}^p \to \mathbb{R}$, is used to construct a synthetic response, $\mathbf{y} \in \mathbb{R}$. This unifying view of linear regression and compressing features for high-dimensional functional data helps to understand (1) how regression coefficients are shaped in the highly regularized domain and how they relate to linearized feature coefficients and (2) how the shape of regression coefficients changes as a function of regularization to approximate nonlinear responses by exploiting local structures.

Joachim Schaeffer, Eric Lenz, William C. Chueh et al.

High-dimensional linear regression is important in many scientific fields. This article considers discrete measured data of underlying smooth latent processes, as is often obtained from chemical or biological systems. Interpretation in high dimensions is challenging because the nullspace and its interplay with regularization shapes regression coefficients. The data's nullspace contains all coefficients that satisfy $\mathbf{Xw}=\mathbf{0}$, thus allowing very different coefficients to yield identical predictions. We developed an optimization formulation to compare regression coefficients and coefficients obtained by physical engineering knowledge to understand which part of the coefficient differences are close to the nullspace. This nullspace method is tested on a synthetic example and lithium-ion battery data. The case studies show that regularization and z-scoring are design choices that, if chosen corresponding to prior physical knowledge, lead to interpretable regression results. Otherwise, the combination of the nullspace and regularization hinders interpretability and can make it impossible to obtain regression coefficients close to the true coefficients when there is a true underlying linear model. Furthermore, we demonstrate that regression methods that do not produce coefficients orthogonal to the nullspace, such as fused lasso, can improve interpretability. In conclusion, the insights gained from the nullspace perspective help to make informed design choices for building regression models on high-dimensional data and reasoning about potential underlying linear models, which are important for system optimization and improving scientific understanding.

Weike Sun, Antonio R. C. Paiva, Peng Xu et al.

In processing and manufacturing industries, there has been a large push to produce higher quality products and ensure maximum efficiency of processes. This requires approaches to effectively detect and resolve disturbances to ensure optimal operations. While the control system can compensate for many types of disturbances, there are changes to the process which it still cannot handle adequately. It is therefore important to further develop monitoring systems to effectively detect and identify those faults such that they can be quickly resolved by operators. In this paper, a novel probabilistic fault detection and identification method is proposed which adopts a newly developed deep learning approach using Bayesian recurrent neural networks~(BRNNs) with variational dropout. The BRNN model is general and can model complex nonlinear dynamics. Moreover, compared to traditional statistic-based data-driven fault detection and identification methods, the proposed BRNN-based method yields uncertainty estimates which allow for simultaneous fault detection of chemical processes, direct fault identification, and fault propagation analysis. The outstanding performance of this method is demonstrated and contrasted to (dynamic) principal component analysis, which are widely applied in the industry, in the benchmark Tennessee Eastman process~(TEP) and a real chemical manufacturing dataset.

Kwang-Ki K. Kim, Richard D. Braatz

Many nonlinear dynamical systems can be written as Lure systems, which are described by a linear time-invariant system interconnected with a diagonal static sector-bounded nonlinearity. Sufficient conditions are derived for the global asymptotic stability analysis of discrete-time Lure systems in which the nonlinearities have restricted slope and/or are odd, which is the usual case in real applications. A Lure-Postnikov-type Lyapunov function is proposed that is used to derive sufficient analysis conditions in terms of linear matrix inequalities (LMIs). The derived stability critera are provably less conservative than criteria published in the literature, with numerical examples indicating that conservatism can be reduced by orders of magnitude.

Joel A. Paulson, Edward A. Buehler, Richard D. Braatz et al.

This article considers the stochastic optimal control of discrete-time linear systems subject to (possibly) unbounded stochastic disturbances, hard constraints on the manipulated variables, and joint chance constraints on the states. A tractable convex second-order cone program (SOCP) is derived for calculating the receding-horizon control law at each time step. Feedback is incorporated during prediction by parametrizing the control law as an affine function of the disturbances. Hard input constraints are guaranteed by saturating the disturbances that appear in the control law parametrization. The joint state chance constraints are conservatively approximated as a collection of individual chance constraints that are subsequently relaxed via the Cantelli-Chebyshev inequality. Feasibility of the SOCP is guaranteed by softening the approximated chance constraints using the exact penalty function method. Closed-loop stability in a stochastic sense is established by establishing that the states satisfy a geometric drift condition outside of a compact set such that their variance is bounded at all times. The SMPC approach is demonstrated using a continuous acetone-butanol-ethanol fermentation process, which is used for production of high-value-added drop-in biofuels.