Since the seminal work of [9] and their Physics-Informed neural networks (PINNs), many efforts have been conducted towards solving partial differential equations (PDEs) with Deep Learning models. However, some challenges remain, for instance the extension of such models to complex three-dimensional geometries, and a study on how such approaches could be combined to classical numerical solvers. In this work, we justify the use of graph neural networks for these problems, based on the similarity between these architectures and the meshes used in traditional numerical techniques for solving partial differential equations. After proving an issue with the Physics-Informed framework for complex geometries, during the computation of PDE residuals, an alternative procedure is proposed, by combining classical numerical solvers and the Physics-Informed framework. Finally, we propose an implementation of this approach, that we test on a three-dimensional problem on an irregular geometry.

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.