AI-Lorenz: A physics-data-driven framework for black-box and gray-box identification of chaotic systems with symbolic regression

Discovering mathematical models that characterize the observed behavior of dynamical systems remains a major challenge, especially for systems in a chaotic regime. The challenge is even greater when the physics underlying such systems is not yet understood, and scientific inquiry must solely rely on empirical data. Driven by the need to fill this gap, we develop a framework that learns mathematical expressions modeling complex dynamical behaviors by identifying differential equations from noisy and sparse observable data. We train a small neural network to learn the dynamics of a system, its rate of change in time, and missing model terms, which are used as input for a symbolic regression algorithm to autonomously distill the explicit mathematical terms. This, in turn, enables us to predict the future evolution of the dynamical behavior. The performance of this framework is validated by recovering the right-hand sides and unknown terms of certain complex, chaotic systems such as the well-known Lorenz system, a six-dimensional hyperchaotic system, and the non-autonomous Sprott chaotic system, and comparing them with their known analytical expressions.

AI-Aristotle: A Physics-Informed framework for Systems Biology Gray-Box Identification

Discovering mathematical equations that govern physical and biological systems from observed data is a fundamental challenge in scientific research. We present a new physics-informed framework for parameter estimation and missing physics identification (gray-box) in the field of Systems Biology. The proposed framework -- named AI-Aristotle -- combines eXtreme Theory of Functional Connections (X-TFC) domain-decomposition and Physics-Informed Neural Networks (PINNs) with symbolic regression (SR) techniques for parameter discovery and gray-box identification. We test the accuracy, speed, flexibility and robustness of AI-Aristotle based on two benchmark problems in Systems Biology: a pharmacokinetics drug absorption model, and an ultradian endocrine model for glucose-insulin interactions. We compare the two machine learning methods (X-TFC and PINNs), and moreover, we employ two different symbolic regression techniques to cross-verify our results. While the current work focuses on the performance of AI-Aristotle based on synthetic data, it can equally handle noisy experimental data and can even be used for black-box identification in just a few minutes on a laptop. More broadly, our work provides insights into the accuracy, cost, scalability, and robustness of integrating neural networks with symbolic regressors, offering a comprehensive guide for researchers tackling gray-box identification challenges in complex dynamical systems in biomedicine and beyond.

Extreme Theory of Functional Connections: A Physics-Informed Neural Network Method for Solving Parametric Differential Equations

In this work we present a novel, accurate, and robust physics-informed method for solving problems involving parametric differential equations (DEs) called the Extreme Theory of Functional Connections, or X-TFC. The proposed method is a synergy of two recently developed frameworks for solving problems involving parametric DEs, 1) the Theory of Functional Connections, TFC, and the Physics-Informed Neural Networks, PINN. Although this paper focuses on the solution of exact problems involving parametric DEs (i.e. problems where the modeling error is negligible) with known parameters, X-TFC can also be used for data-driven solutions and data-driven discovery of parametric DEs. In the proposed method, the latent solution of the parametric DEs is approximated by a TFC constrained expression that uses a Neural Network (NN) as the free-function. This approximate solution form always analytically satisfies the constraints of the DE, while maintaining a NN with unconstrained parameters, like the Deep-TFC method. X-TFC differs from PINN and Deep-TFC; whereas PINN and Deep-TFC use a deep-NN, X-TFC uses a single-layer NN, or more precisely, an Extreme Learning Machine, ELM. This choice is based on the properties of the ELM algorithm. In order to numerically validate the method, it was tested over a range of problems including the approximation of solutions to linear and non-linear ordinary DEs (ODEs), systems of ODEs (SODEs), and partial DEs (PDEs). Furthermore, a few of these problems are of interest in physics and engineering such as the Classic Emden-Fowler equation, the Radiative Transfer (RT) equation, and the Heat-Transfer (HT) equation. The results show that X-TFC achieves high accuracy with low computational time and thus it is comparable with the other state-of-the-art methods.