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Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with first-principles simulations. Recent neural network models have…

Materials Science · Physics 2026-02-10 Martin Schwade , Shaoming Zhang , Frederik Vonhoff , Frederico P. Delgado , David A. Egger

Switching physical systems are ubiquitous in modern control applications, for instance, locomotion behavior of robots and animals, power converters with switches and diodes. The dynamics and switching conditions are often hard to obtain or…

Systems and Control · Electrical Eng. & Systems 2023-05-18 Thomas Beckers , Tom Z. Jiahao , George J. Pappas

Even though neural networks enjoy widespread use, they still struggle to learn the basic laws of physics. How might we endow them with better inductive biases? In this paper, we draw inspiration from Hamiltonian mechanics to train models…

Neural and Evolutionary Computing · Computer Science 2019-09-06 Sam Greydanus , Misko Dzamba , Jason Yosinski

Many physical phenomena are described by Hamiltonian mechanics using an energy function (the Hamiltonian). Recently, the Hamiltonian neural network, which approximates the Hamiltonian as a neural network, and its extensions have attracted…

Dynamical Systems · Mathematics 2022-03-23 Yuhan Chen , Takashi Matsubara , Takaharu Yaguchi

We develop a method to learn physical systems from data that employs feedforward neural networks and whose predictions comply with the first and second principles of thermodynamics. The method employs a minimum amount of data by enforcing…

Machine Learning · Computer Science 2020-11-16 Quercus Hernández , Alberto Badias , David Gonzalez , Francisco Chinesta , Elias Cueto

Hamiltonian systems with multiple timescales arise in molecular dynamics, classical mechanics, and theoretical physics. Long-time numerical integration of such systems requires resolving fast dynamics with very small time steps, which…

Numerical Analysis · Mathematics 2025-10-30 Rui Fang , Richard Tsai

Identifying the dynamics of physical systems requires a machine learning model that can assimilate observational data, but also incorporate the laws of physics. Neural Networks based on physical principles such as the Hamiltonian or…

Machine Learning · Statistics 2021-11-22 Jonas Eichelsdörfer , Sebastian Kaltenbach , Phaedon-Stelios Koutsourelakis

We develop a quantum-classical hybrid algorithm for function optimization that is particularly useful in the training of neural networks since it makes use of particular aspects of high-dimensional energy landscapes. Due to a recent…

Quantum Physics · Physics 2017-10-20 Leonard Wossnig , Sebastian Tschiatschek , Stefan Zohren

We propose Symplectic Recurrent Neural Networks (SRNNs) as learning algorithms that capture the dynamics of physical systems from observed trajectories. An SRNN models the Hamiltonian function of the system by a neural network and…

Machine Learning · Computer Science 2020-04-28 Zhengdao Chen , Jianyu Zhang , Martin Arjovsky , Léon Bottou

A simple pseudo-Hamiltonian formulation is proposed for the linear inhomogeneous systems of ODEs. In contrast to the usual Hamiltonian mechanics, our approach is based on the use of non-stationary Poisson brackets, i.e. corresponding…

Quantum Physics · Physics 2009-11-11 V. G. Kupriyanov , S. L. Lyakhovich , A. A. Sharapov

An isolated system of interacting quantum particles is described by a Hamiltonian operator. Hamiltonian models underpin the study and analysis of physical and chemical processes throughout science and industry, so it is crucial they are…

In this paper a method of controlling nonholonomic systems within the port-Hamiltonian (pH) framework is presented. It is well known that nonholonomic systems can be represented as pH systems without Lagrange multipliers by considering a…

Systems and Control · Computer Science 2018-01-23 Joel Ferguson , Alejandro Donaire , Christopher Renton , Richard H. Middleton

We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…

Numerical Analysis · Mathematics 2020-08-14 Frédéric Marazzato , Alexandre Ern , Christian Mariotti , Laurent Monasse

Attempts to apply Neural Networks (NN) to a wide range of research problems have been ubiquitous and plentiful in recent literature. Particularly, the use of deep NNs for understanding complex physical and chemical phenomena has opened a…

Machine Learning · Computer Science 2021-12-01 Arijit Sehanobish , Hector H. Corzo , Onur Kara , David van Dijk

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a…

Quantum Physics · Physics 2026-04-07 Peter Sentz , Stanley Nicholson , Yujin Cho , Sohail Reddy , Brendan Keith , Stefanie Günther

Port-Hamiltonian (pH) systems are a very important modeling tool in almost all areas of systems and control, in particular in network based model of multi-physics multi-scale systems. They lead to remarkably robust models that can be easily…

Optimization and Control · Mathematics 2019-03-19 Karim Cherifi , Volker Mehrmann , Kamel Hariche

Describing systems with non-Hermitian (NH) operators remains a challenge in quantum theory due to instabilities (e.g., exceptional points and decoherence) arising from interactions with the environment. We propose a framework to express the…

Quantum Physics · Physics 2025-03-31 Priyanshi Bhasin , Tanmoy Das

Many models of physical systems, such as mechanical and electrical networks, exhibit algebraic constraints that arise from subsystem interconnections and underlying physical laws. Such systems are commonly formulated as…

Systems and Control · Electrical Eng. & Systems 2026-01-26 N. Hagelaars , G. J. E. van Otterdijk , S. Moradi , R. Tóth , N. O. Jaensson , M. Schoukens

This paper presents a useful compact formula for deriving an effective Hamiltonian describing the time-averaged dynamics of detuned quantum systems. The formalism also works for ensemble-averaged dynamics of stochastic systems. To…

Quantum Physics · Physics 2009-11-13 Daniel F. V. James , Jonathan Jerke

This paper introduces a hypothetical hybrid control framework for port-Hamiltonian (p$\mathcal{H}$) systems, employing a dynamic decomposition based on Data-Assisted Control (DAC). The system's evolution is split into two parts with fixed…

Systems and Control · Electrical Eng. & Systems 2025-06-10 Mostafa Eslami , Maryam Babazadeh