For most process systems, knowledge of the model structure is incomplete. This missing physics must then be learned from experimental data. Recently, a combination of universal differential equations and symbolic regression has become a popular tool to discover these missing physics. Universal differential equations employ neural networks to represent missing parts of the model structure, and symbolic regression aims to make these neural networks interpretable. These machine learning techniques require high-quality data to successfully recover the true model structure. To gather such informative data, a sequential experimental design technique is developed which is based on optimally discriminating between the plausible model structures suggested by symbolic regression. This technique is then applied to discovering the missing physics of a bioreactor.

This study addresses the inverse problem of parameter estimation for Stochastic Differential Equations (SDEs) by minimizing a regularized discrepancy functional via Stochastic Gradient Descent (SGD). To achieve computational efficiency, we leverage the Wiener Chaos Expansion (WCE), a spectral decomposition technique that projects the stochastic solution onto an orthogonal basis of Hermite polynomials. This transformation effectively maps the stochastic dynamics into a hierarchical system of deterministic functions, termed the \textit{propagator}. By reducing the stochastic inference task to a deterministic optimization problem, our framework circumvents the heavy computational burden and sampling requirements of traditional simulation-based methods like MCMC or MLE. The robustness and scalability of the proposed approach are demonstrated through numerical experiments on various non-linear SDEs, including models for individual biological growth. Results show that the WCE-SGD framework provides accurate parameter recovery even from discrete, noisy observations, offering a significant paradigm shift in the efficient modeling of complex stochastic systems.

Physics-informed neural networks (PINNs) offer a unified framework for solving both forward and inverse problems of differential equations, yet their performance and physical consistency strongly depend on how governing laws are incorporated. In this work, we present a systematic comparison of different thermodynamic structure-informed neural networks by incorporating various thermodynamics formulations, including Newtonian, Lagrangian, and Hamiltonian mechanics for conservative systems, as well as the Onsager variational principle and extended irreversible thermodynamics for dissipative systems. Through comprehensive numerical experiments on representative ordinary and partial differential equations, we quantitatively evaluate the impact of these formulations on accuracy, physical consistency, noise robustness, and interpretability. The results show that Newtonian-residual-based PINNs can reconstruct system states but fail to reliably recover key physical and thermodynamic quantities, whereas structure-preserving formulation significantly enhances parameter identification, thermodynamic consistency, and robustness. These findings provide practical guidance for principled design of thermodynamics-consistency model, and lay the groundwork for integrating more general nonequilibrium thermodynamic structures into physics-informed machine learning.

As a representative continuous-depth neural network approach, stochastic differential equation (SDE)-based Bayesian neural networks (BNNs) have attracted considerable attention due to their solid theoretical foundations and strong potential for real-world applications. However, their reliance on numerical SDE solvers inevitably incurs a large number of function evaluations (NFEs), resulting in high computational cost and occasional convergence instability. To address these challenges, we propose a Nesterov-accelerated gradient (NAG) enhanced SDE-BNN model. By integrating NAG into the SDE-BNN framework along with an NFE-dependent residual skip connection, our method accelerates convergence and substantially reduces NFEs during both training and testing. Extensive empirical results show that our model consistently outperforms conventional SDE-BNNs across various tasks, including image classification and sequence modeling, achieving lower NFEs and improved predictive accuracy.

We show that accelerated optimization methods can be seen as particular instances of multi-step integration schemes from numerical analysis, applied to the gradient flow equation. Compared with recent advances in this vein, the differential equation considered here is the basic gradient flow, and we derive a class of multi-step schemes which includes accelerated algorithms, using classical conditions from numerical analysis. Multi-step schemes integrate the differential equation using larger step sizes, which intuitively explains the acceleration phenomenon.

This study deals with neural networks in the sense of geometric transformations acting on the coordinate representation of the underlying data manifold which the data is sampled from. It forms part of an attempt to construct a formalized general theory of neural networks in the setting of Riemannian geometry. From this perspective, the following theoretical results are developed and proven for feedforward networks. First it is shown that residual neural networks are finite difference approximations to dynamical systems of first order differential equations, as opposed to ordinary networks that are static. This implies that the network is learning systems of differential equations governing the coordinate transformations that represent the data. Second it is shown that a closed form solution of the metric tensor on the underlying data manifold can be found by backpropagating the coordinate representations learned by the neural network itself. This is formulated in a formal abstract sense as a sequence of Lie group actions on the metric fibre space in the principal and associated bundles on the data manifold. Toy experiments were run to confirm parts of the proposed theory, as well as to provide intuitions as to how neural networks operate on data.

Solving statistical learning problems often involves nonconvex optimization. Despite the empirical success of nonconvex statistical optimization methods, their global dynamics, especially convergence to the desirable local minima, remain less well understood in theory. In this paper, we propose a new analytic paradigm based on diffusion processes to characterize the global dynamics of nonconvex statistical optimization. As a concrete example, we study stochastic gradient descent (SGD) for the tensor decomposition formulation of independent component analysis. In particular, we cast different phases of SGD into diffusion processes, i.e., solutions to stochastic differential equations.

Model-based approaches for (bio)process systems often suffer from incomplete knowledge of the underlying physical, chemical, or biological laws. Universal differential equations, which embed neural networks within differential equations, have emerged as powerful tools to learn this missing physics from experimental data. However, neural networks are inherently opaque, motivating their post-processing via symbolic regression to obtain interpretable mathematical expressions. Genetic algorithm-based symbolic regression is a popular approach for this post-processing step, but provides only point estimates and cannot quantify the confidence we should place in a discovered equation. We address this limitation by applying Bayesian symbolic regression, which uses Reversible Jump Markov Chain Monte Carlo to sample from the posterior distribution over symbolic expression trees. This approach naturally quantifies uncertainty in the recovered model structure. We demonstrate the methodology on a Lotka-Volterra predator-prey system and then show how a well-designed experiment leads to lower uncertainty in a fed-batch bioreactor case study.

We study a safe reinforcement learning problem in which the constraints are defined as the expected cost over finite-length trajectories. We propose a constrained cross-entropy-based method to solve this problem. The method explicitly tracks its performance with respect to constraint satisfaction and thus is well-suited for safety-critical applications. We show that the asymptotic behavior of the proposed algorithm can be almost-surely described by that of an ordinary differential equation. Then we give sufficient conditions on the properties of this differential equation to guarantee the convergence of the proposed algorithm. At last, we show with simulation experiments that the proposed algorithm can effectively learn feasible policies without assumptions on the feasibility of initial policies, even with non-Markovian objective functions and constraint functions.