May 2026· Computer Methods in Applied Mechanics and Engineering· Vol 462, pp. 119277· 1 citation· 80 references
PhysicsComputer Science
TL;DR
Nonlinear GENERIC-Embedded Neural Networks (N-GENNs) is introduced, a deep learning framework for discovering evolution equations of systems governed by the nonlinear GENERIC formalism, and its ability to accurately infer thermodynamically consistent models from data for systems incorporating both conservative and nonlinear dissipative dynamics is demonstrated.
Abstract
We introduce Nonlinear GENERIC-Embedded Neural Networks (N-GENNs), a deep learning framework for discovering evolution equations of systems governed by the nonlinear GENERIC formalism (General Equation for Non-Equilibrium Reversible-Irreversible Coupling). Such systems exhibit coupled conservative and dissipative dynamics, and can be described via the superposition of a Hamiltonian flow and a generalized gradient flow. In contrast to existing approaches, our formulation incorporates generalized gradient flows via convex dissipation potentials, enabling the identification of a broader class of thermodynamically consistent dynamics, including systems with non-quadratic dissipation potentials. Thermodynamic structure is strongly enforced by construction through suitable reparameterizations of both the reversible operator and the dissipation potential, ensuring exact compliance with the first and second laws of thermodynamics. We validate the proposed approach on three representative examples: a harmonic oscillator coupled to a heat bath, an idealized chemical motor, and a one-dimensional viscoplastic model of Perzyna type. These results demonstrate the method's ability to accurately infer thermodynamically consistent models from data for systems incorporating both conservative and nonlinear dissipative dynamics.
We develop a geometric framework for learning deterministic and stochastic forced Hamiltonian systems with neural networks. Motivated by the Lagrange-d'Alembert principle and the theory of variational integrators, we introduce the notion of a Lagrange-d'Alembert map and establish a $C^r$ convergence theorem for first-order one-step methods. Building on these results, we propose Generalized Forced Hamiltonian Neural Networks (GFHNNs), a class of structure-preserving neural networks obtained by concatenating Lagrange-d'Alembert-Euler maps, and prove a universal approximation theorem for this architecture. We further extend the framework to parameter-dependent systems, leading to Parametric Generalized Forced Hamiltonian Neural Networks (PGFHNNs). By interpreting the multiple Stratonovich integrals appearing in the Stratonovich-Taylor expansion as parameters, the same framework can be applied to stochastic forced Hamiltonian systems whenever information about the underlying Wiener process is available. Our numerical experiments demonstrate that the proposed geometric architectures provide significantly improved long-time stability and accuracy compared to non-geometric residual neural networks, while requiring substantially less training data to achieve a comparable level of performance.
This paper derives sufficient conditions for input-dependent contraction and formally establish an input-to-state contraction property under bounded external excitations, and develops a novel deep learning framework that seamlessly incorporates time-varying control inputs while ensuring incremental exponential convergence via input-dependent contraction regularization.
Operator learning is a rapidly advancing area of computational science. It is particularly well suited to problems where a partial differential equation (PDE) must be solved repeatedly under varying physical configurations. Most existing architectures represent the solution operator in a fixed basis. While this assumption is well aligned with global structures, it is less suitable for phenomena governed by local interactions in physical space. We explore an alternative perspective motivated by the observation that the continuum limit of coupled oscillator systems can describe a broad class of PDEs. Building on this idea, we introduce the Kuramoto Neural Operator (KNO), which represents the solution through the evolution of a latent field of interacting oscillators. Across a diverse collection of PDE benchmarks, KNO achieves strong predictive performance, with improvements over competing approaches. Our experimental evaluation also includes an extensive ablation study that quantifies the contribution of each architectural component incorporated into KNO. Furthermore, we show that the model's prediction error is closely linked to the collective dynamics of the latent oscillators. It varies systematically with their degree of synchronization, providing insights into the underlying mechanisms.
Petr Badolia, L. Obukhov, Dmitry Bylinkin et al.· 0 citations
One of the main objectives in control theory is to obtain a linear representation of inherently nonlinear systems in order to leverage the analytical and theoretical tools developed for linear systems. In this context, the Koopman operator has attracted increasing interest in recent years.Koopman operator theory provides a framework in which nonlinear dynamical systems are represented by a linear operator acting on an infinite-dimensional Hilbert space. Since such an infinite-dimensional representation is not numerically tractable, numerous finite-dimensional approximation methods have been proposed. These approaches typically rely on time-series data and include extended dynamic mode decomposition as well as deep learning–based variants. In this paper, we propose an original machine-learning-based approach for the synthesis of a fixed-dimensional Koopman approximant (lifting) of continuous-time nonlinear systems. A differential state-space representation of the system (as opposed to a recurrent state model) is assumed to be available through its vector field (f). The proposed encoder departs from conventional approaches in that it does not directly output the current latent state, but instead generates samples of the latent trajectory evaluated at user-defined time instants (temporal discretization). This formulation enables the integration into the learning process of Physical & Latent Continuous Losses, enforcing consistency between the physical dynamics and the Koopman dynamics, as well as Physical & Latent Boundary Losses, ensuring consistency with the prescribed initial conditions. In parallel, we introduce a structural stability constraint on the Koopman operator. The effectiveness of the proposed methodology is demonstrated through the analysis and simulation of two polynomial dynamical systems.
M. Zodros, A. Colotti, M. Yagoubi et al.· International Conference on...· 0 citations
The Physics-Informed Stochastic Configuration Machine is proposed, a novel backpropagation-free framework for both forward and inverse problems in differential equations that achieves high-fidelity predictive accuracy and robust parameter identification while accelerating the training process by orders of magnitude compared to standard PINNs.
Yueze Song, Zhongzhe Chen, Lihui Cen et al.· 0 citations
Hamiltonian Neural Networks (HNNs) parameterize conservative dynamics through a learned scalar Hamiltonian, providing an architectural prior that is absent from generic vector-field neural networks. We evaluate this prior under a controlled protocol in which an HNN and a parameter-matched feedforward baseline are trained on the same RK4-generated trajectories, use the same central-difference derivative targets and optimization settings, and are integrated at inference with the same RK4 scheme. Results are reported over five independent training seeds. On the nonlinear pendulum, the HNN reduces mean energy drift by 42-fold and mean trajectory MSE by 15.8-fold at T = 100, approximately 16 pendulum periods. Its energy drift also remains bounded and exhibits substantially lower seed-to-seed variability than the standard-network baseline. An energy-stratified analysis shows that the difference becomes more pronounced as trajectories explore more nonlinear regions of phase space. As an additional diagnostic, we examine an explicit St\"ormer--Verlet-style rollout of the learned HNN. Because the learned Hamiltonian is not constrained to the separable form H(q,p) = T(p) + V(q), the standard symplecticity guarantee of velocity Verlet does not directly apply. We further apply the same matched-integrator protocol to the three-dimensional Kepler two-body problem. The HNN again exhibits lower trajectory, energy, and angular-momentum drift than the parameter-matched baseline. These experiments provide a controlled study of how Hamiltonian parameterization affects long-horizon prediction and physical consistency across two conservative dynamical systems.
A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.
MIT News · Artificial Intelligence· news.mit.eduAug 24, 2026
