Draguna Vrabie

Truong X. Nghiem, Ján Drgoňa, Colin Jones et al.

Physics-informed machine learning (PIML) is a set of methods and tools that systematically integrate machine learning (ML) algorithms with physical constraints and abstract mathematical models developed in scientific and engineering domains. As opposed to purely data-driven methods, PIML models can be trained from additional information obtained by enforcing physical laws such as energy and mass conservation. More broadly, PIML models can include abstract properties and conditions such as stability, convexity, or invariance. The basic premise of PIML is that the integration of ML and physics can yield more effective, physically consistent, and data-efficient models. This paper aims to provide a tutorial-like overview of the recent advances in PIML for dynamical system modeling and control. Specifically, the paper covers an overview of the theory, fundamental concepts and methods, tools, and applications on topics of: 1) physics-informed learning for system identification; 2) physics-informed learning for control; 3) analysis and verification of PIML models; and 4) physics-informed digital twins. The paper is concluded with a perspective on open challenges and future research opportunities.

Sayak Mukherjee, Ján Drgoňa, Aaron Tuor et al.

We present a learning-based predictive control methodology using the differentiable programming framework with probabilistic Lyapunov-based stability guarantees. The neural Lyapunov differentiable predictive control (NLDPC) learns the policy by constructing a computational graph encompassing the system dynamics, state and input constraints, and the necessary Lyapunov certification constraints, and thereafter using the automatic differentiation to update the neural policy parameters. In conjunction, our approach jointly learns a Lyapunov function that certifies the regions of state-space with stable dynamics. We also provide a sampling-based statistical guarantee for the training of NLDPC from the distribution of initial conditions. Our offline training approach provides a computationally efficient and scalable alternative to classical explicit model predictive control solutions. We substantiate the advantages of the proposed approach with simulations to stabilize the double integrator model and on an example of controlling an aircraft model.

Craig Bakker, Arnab Bhattacharya, Samrat Chatterjee et al.

The identification of the Stuxnet worm in 2010 provided a highly publicized example of a cyber attack used to damage an industrial control system physically. This raised public awareness about the possibility of similar attacks against other industrial targets -- including critical infrastructure. In this paper, we use hypergames to analyze how adversarial perturbations, like those used by Stuxnet, can be used to manipulate a system that employs optimal control. Hypergames form an extension of game theory that enables us to model strategic interactions where the players may have significantly different perceptions of the game(s) they are playing. Past work with hypergames has been limited to relatively simple interactions consisting of a small set of discrete choices for each player, but here, we apply hypergames to larger systems with continuous variables. We find that manipulating constraints can be a more effective attacker strategy than directly manipulating objective function parameters. Moreover, the attacker need not change the underlying system to carry out a successful attack -- it may be sufficient to deceive the defender controlling the system. It is possible to scale our approach up to even larger systems, but the ability to do so will depend on the characteristics of the system in question, and we identify several characteristics that will make those systems amenable to hypergame analysis.

James Koch, Zhao Chen, Aaron Tuor et al.

Networked dynamical systems are common throughout science in engineering; e.g., biological networks, reaction networks, power systems, and the like. For many such systems, nonlinearity drives populations of identical (or near-identical) units to exhibit a wide range of nontrivial behaviors, such as the emergence of coherent structures (e.g., waves and patterns) or otherwise notable dynamics (e.g., synchrony and chaos). In this work, we seek to infer (i) the intrinsic physics of a base unit of a population, (ii) the underlying graphical structure shared between units, and (iii) the coupling physics of a given networked dynamical system given observations of nodal states. These tasks are formulated around the notion of the Universal Differential Equation, whereby unknown dynamical systems can be approximated with neural networks, mathematical terms known a priori (albeit with unknown parameterizations), or combinations of the two. We demonstrate the value of these inference tasks by investigating not only future state predictions but also the inference of system behavior on varied network topologies. The effectiveness and utility of these methods is shown with their application to canonical networked nonlinear coupled oscillators.

Ján Drgoňa, Sayak Mukherjee, Aaron Tuor et al.

The problem of synthesizing stochastic explicit model predictive control policies is known to be quickly intractable even for systems of modest complexity when using classical control-theoretic methods. To address this challenge, we present a scalable alternative called stochastic parametric differentiable predictive control (SP-DPC) for unsupervised learning of neural control policies governing stochastic linear systems subject to nonlinear chance constraints. SP-DPC is formulated as a deterministic approximation to the stochastic parametric constrained optimal control problem. This formulation allows us to directly compute the policy gradients via automatic differentiation of the problem's value function, evaluated over sampled parameters and uncertainties. In particular, the computed expectation of the SP-DPC problem's value function is backpropagated through the closed-loop system rollouts parametrized by a known nominal system dynamics model and neural control policy which allows for direct model-based policy optimization. We provide theoretical probabilistic guarantees for policies learned via the SP-DPC method on closed-loop stability and chance constraints satisfaction. Furthermore, we demonstrate the computational efficiency and scalability of the proposed policy optimization algorithm in three numerical examples, including systems with a large number of states or subject to nonlinear constraints.

Wenceslao Shaw Cortez, Jan Drgona, Aaron Tuor et al.

We develop a novel form of differentiable predictive control (DPC) with safety and robustness guarantees based on control barrier functions. DPC is an unsupervised learning-based method for obtaining approximate solutions to explicit model predictive control (MPC) problems. In DPC, the predictive control policy parametrized by a neural network is optimized offline via direct policy gradients obtained by automatic differentiation of the MPC problem. The proposed approach exploits a new form of sampled-data barrier function to enforce offline and online safety requirements in DPC settings while only interrupting the neural network-based controller near the boundary of the safe set. The effectiveness of the proposed approach is demonstrated in simulation.

Wenceslao Shaw Cortez, Soumya Vasisht, Aaron Tuor et al.

Conventional physics-based modeling is a time-consuming bottleneck in control design for complex nonlinear systems like autonomous underwater vehicles (AUVs). In contrast, purely data-driven models, though convenient and quick to obtain, require a large number of observations and lack operational guarantees for safety-critical systems. Data-driven models leveraging available partially characterized dynamics have potential to provide reliable systems models in a typical data-limited scenario for high value complex systems, thereby avoiding months of expensive expert modeling time. In this work we explore this middle-ground between expert-modeled and pure data-driven modeling. We present control-oriented parametric models with varying levels of domain-awareness that exploit known system structure and prior physics knowledge to create constrained deep neural dynamical system models. We employ universal differential equations to construct data-driven blackbox and graybox representations of the AUV dynamics. In addition, we explore a hybrid formulation that explicitly models the residual error related to imperfect graybox models. We compare the prediction performance of the learned models for different distributions of initial conditions and control inputs to assess their accuracy, generalization, and suitability for control.

Weimin Huang, Natalie M. Isenberg, Ján Drgoňa et al.

Mixed Binary Quadratic Programs (MBQPs) are an important and complex set of problems in combinatorial optimization. As solving large-scale combinatorial optimization problems is challenging, primal heuristics have been developed to quickly identify high-quality solutions within a short amount of time. Recently, a growing body of research has also used machine learning to accelerate solution methods for challenging combinatorial optimization problems. Despite the increasing popularity of these ML-guided methods, a large body of work has focused on Mixed-Integer Linear Programs (MILPs). MBQPs are challenging to solve due to the combinatorial complexity coupled with nonlinearities. This work proposes ML-guided primal heuristics for Mixed Binary Quadratic Programs (MBQPs) by adapting and extending existing work on ML-guided MILP solution prediction to MBQPs. We introduce a new neural network architecture for MBQP solution prediction and a new training data collection procedure. Moreover, we extend existing loss functions in solution prediction and propose to combine contrastive and weighted cross-entropy losses. We evaluate the methods on standard and real-world MBQP benchmarks and show that the developed ML-guided methods significantly outperform existing primal heuristics and state-of-the-art solvers. Furthermore, models trained with our proposed extension with combined losses outperform other ML-based methods adapted from MILPs and improve generalization in cross-regional inference on a real-world wind farm layout optimization problem.

Shimiao Li, Aaron Tuor, Draguna Vrabie et al.

Learning to optimize (L2O) parametric approximations of AC optimal power flow (AC-OPF) solutions offers the potential for fast, reusable decision-making in real-time power system operations. However, the inherent nonconvexity of AC-OPF results in challenging optimization landscapes, and standard learning approaches often fail to converge to feasible, high-quality solutions. This work introduces a \textit{homotopy-guided self-supervised L2O method} for parametric AC-OPF problems. The key idea is to construct a continuous deformation of the objective and constraints during training, beginning from a relaxed problem with a broad basin of attraction and gradually transforming it toward the original problem. The resulting learning process improves convergence stability and promotes feasibility without requiring labeled optimal solutions or external solvers. We evaluate the proposed method on standard IEEE AC-OPF benchmarks and show that homotopy-guided L2O significantly increases feasibility rates compared to non-homotopy baselines, while achieving objective values comparable to full OPF solvers. These findings demonstrate the promise of homotopy-based heuristics for scalable, constraint-aware L2O in power system optimization.

James Kotary, Himanshu Sharma, Ethan King et al.

Learning to Optimize (L2O) is a subfield of machine learning (ML) in which ML models are trained to solve parametric optimization problems. The general goal is to learn a fast approximator of solutions to constrained optimization problems, as a function of their defining parameters. Prior L2O methods focus almost entirely on single-level programs, in contrast to the bilevel programs, whose constraints are themselves expressed in terms of optimization subproblems. Bilevel programs have numerous important use cases but are notoriously difficult to solve, particularly under stringent time demands. This paper proposes a framework for learning to solve a broad class of challenging bilevel optimization problems, by leveraging modern techniques for differentiation through optimization problems. The framework is illustrated on an array of synthetic bilevel programs, as well as challenging control system co-design problems, showing how neural networks can be trained as efficient approximators of parametric bilevel optimization.

Renukanandan Tumu, Wenceslao Shaw Cortez, Ján Drgoňa et al.

Transportation is a major contributor to CO2 emissions, making it essential to optimize traffic networks to reduce energy-related emissions. This paper presents a novel approach to traffic network control using Differentiable Predictive Control (DPC), a physics-informed machine learning methodology. We base our model on the Macroscopic Fundamental Diagram (MFD) and the Networked Macroscopic Fundamental Diagram (NMFD), offering a simplified representation of citywide traffic networks. Our approach ensures compliance with system constraints by construction. In empirical comparisons with existing state-of-the-art Model Predictive Control (MPC) methods, our approach demonstrates a 4 order of magnitude reduction in computation time and an up to 37% improvement in traffic performance. Furthermore, we assess the robustness of our controller to scenario shifts and find that it adapts well to changes in traffic patterns. This work proposes more efficient traffic control methods, particularly in large-scale urban networks, and aims to mitigate emissions and alleviate congestion in the future.

James Koch, Madelyn Shapiro, Himanshu Sharma et al.

Differential algebraic equations (DAEs) describe the temporal evolution of systems that obey both differential and algebraic constraints. Of particular interest are systems that contain implicit relationships between their components, such as conservation laws. Here, we present an Operator Splitting (OS) numerical integration scheme for learning unknown components of DAEs from time-series data. In this work, we show that the proposed OS-based time-stepping scheme is suitable for relevant system-theoretic data-driven modeling tasks. Presented examples include (i) the inverse problem of tank-manifold dynamics and (ii) discrepancy modeling of a network of pumps, tanks, and pipes. Our experiments demonstrate the proposed method's robustness to noise and extrapolation ability to (i) learn the behaviors of the system components and their interaction physics and (ii) disambiguate between data trends and mechanistic relationships contained in the system.

Jan Drgona, Aaron Tuor, Soumya Vasisht et al.

We present a differentiable predictive control (DPC) methodology for learning constrained control laws for unknown nonlinear systems. DPC poses an approximate solution to multiparametric programming problems emerging from explicit nonlinear model predictive control (MPC). Contrary to approximate MPC, DPC does not require supervision by an expert controller. Instead, a system dynamics model is learned from the observed system's dynamics, and the neural control law is optimized offline by leveraging the differentiable closed-loop system model. The combination of a differentiable closed-loop system and penalty methods for constraint handling of system outputs and inputs allows us to optimize the control law's parameters directly by backpropagating economic MPC loss through the learned system model. The control performance of the proposed DPC method is demonstrated in simulation using learned model of multi-zone building thermal dynamics.

Aydin Buluc, Tamara G. Kolda, Stefan M. Wild et al.

Randomized algorithms have propelled advances in artificial intelligence and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. This report summarizes the outcomes of that workshop, "Randomized Algorithms for Scientific Computing (RASC)," held virtually across four days in December 2020 and January 2021.

Elliott Skomski, Soumya Vasisht, Colby Wight et al.

Neural network modules conditioned by known priors can be effectively trained and combined to represent systems with nonlinear dynamics. This work explores a novel formulation for data-efficient learning of deep control-oriented nonlinear dynamical models by embedding local model structure and constraints. The proposed method consists of neural network blocks that represent input, state, and output dynamics with constraints placed on the network weights and system variables. For handling partially observable dynamical systems, we utilize a state observer neural network to estimate the states of the system's latent dynamics. We evaluate the performance of the proposed architecture and training methods on system identification tasks for three nonlinear systems: a continuous stirred tank reactor, a two tank interacting system, and an aerodynamics body. Models optimized with a few thousand system state observations accurately represent system dynamics in open loop simulation over thousands of time steps from a single set of initial conditions. Experimental results demonstrate an order of magnitude reduction in open-loop simulation mean squared error for our constrained, block-structured neural models when compared to traditional unstructured and unconstrained neural network models.

Jan Drgona, Soumya Vasisht, Aaron Tuor et al.

In this paper, we provide sufficient conditions for dissipativity and local asymptotic stability of discrete-time dynamical systems parametrized by deep neural networks. We leverage the representation of neural networks as pointwise affine maps, thus exposing their local linear operators and making them accessible to classical system analytic and design methods. This allows us to "crack open the black box" of the neural dynamical system's behavior by evaluating their dissipativity, and estimating their stationary points and state-space partitioning. We relate the norms of these local linear operators to the energy stored in the dissipative system with supply rates represented by their aggregate bias terms. Empirically, we analyze the variance in dynamical behavior and eigenvalue spectra of these local linear operators with varying weight factorizations, activation functions, bias terms, and depths.

Jan Drgona, Aaron R. Tuor, Vikas Chandan et al.

We present a physics-constrained control-oriented deep learning method for modeling building thermal dynamics. The proposed method is based on the systematic encoding of physics-based prior knowledge into a structured recurrent neural architecture. Specifically, our method incorporates structural priors from traditional physics-based building modeling into the neural network thermal dynamics model structure. Further, we leverage penalty methods to provide inequality constraints, thereby bounding predictions within physically realistic and safe operating ranges. Observing that stable eigenvalues accurately characterize the dissipativeness of the system, we additionally use a constrained matrix parameterization based on the Perron-Frobenius theorem to bound the dominant eigenvalues of the building thermal model parameter matrices. We demonstrate the proposed data-driven modeling approach's effectiveness and physical interpretability on a dataset obtained from a real-world office building with 20 thermal zones. Using only 10 days' measurements for training, we demonstrate generalization over 20 consecutive days, significantly improving the accuracy compared to prior state-of-the-art results reported in the literature.

Jan Drgona, Aaron Tuor, Draguna Vrabie

We present differentiable predictive control (DPC), a method for learning constrained neural control policies for linear systems with probabilistic performance guarantees. We employ automatic differentiation to obtain direct policy gradients by backpropagating the model predictive control (MPC) loss function and constraints penalties through a differentiable closed-loop system dynamics model. We demonstrate that the proposed method can learn parametric constrained control policies to stabilize systems with unstable dynamics, track time-varying references, and satisfy nonlinear state and input constraints. In contrast with imitation learning-based approaches, our method does not depend on a supervisory controller. Most importantly, we demonstrate that, without losing performance, our method is scalable and computationally more efficient than implicit, explicit, and approximate MPC. Under review at IEEE Transactions on Automatic Control.

Aaron Tuor, Jan Drgona, Draguna Vrabie

Differential equations are frequently used in engineering domains, such as modeling and control of industrial systems, where safety and performance guarantees are of paramount importance. Traditional physics-based modeling approaches require domain expertise and are often difficult to tune or adapt to new systems. In this paper, we show how to model discrete ordinary differential equations (ODE) with algebraic nonlinearities as deep neural networks with varying degrees of prior knowledge. We derive the stability guarantees of the network layers based on the implicit constraints imposed on the weight's eigenvalues. Moreover, we show how to use barrier methods to generically handle additional inequality constraints. We demonstrate the prediction accuracy of learned neural ODEs evaluated on open-loop simulations compared to ground truth dynamics with bi-linear terms.

Indrasis Chakraborty, Rudrasis Chakraborty, Draguna Vrabie

Fault detection problem for closed loop uncertain dynamical systems, is investigated in this paper, using different deep learning based methods. Traditional classifier based method does not perform well, because of the inherent difficulty of detecting system level faults for closed loop dynamical system. Specifically, acting controller in any closed loop dynamical system, works to reduce the effect of system level faults. A novel Generative Adversarial based deep Autoencoder is designed to classify datasets under normal and faulty operating conditions. This proposed network performs significantly well when compared to any available classifier based methods, and moreover, does not require labeled fault incorporated datasets for training purpose. Finally, this aforementioned network's performance is tested on a high complexity building energy system dataset.