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Molecular Physics

Physics-informed neural networks for quantum propagators in Wavepacket dynamics

Hao Zeng, Yitian Kou, Xiang Sun

Published May 12, 2025• 4 citations
Publisher

Abstract

We explore the capability of linear fully connected neural networks (FCNs) to learn and predict quantum dynamics governed by various equations of motion, including the time-dependent Schrödinger equation, quantum Liouville equation, and thermofield dynamics (TFD). Given the inherent linearity of these equations, linear FCNs naturally align with the fundamental structure of quantum propagators, making them a promising machine-learning approach for simulating quantum systems. Through numerical experiments on different model systems, including single-state and two-state anharmonic potentials, we demonstrate that linear FCNs without hidden layers achieve high accuracy while preserving population conservation. For finite-temperature dynamics, we find that learning TFD is more efficient than learning density matrix evolution due to the suppressed noise from the partial trace over the fictitious Hilbert space. However, as system dimensionality increases, the computational cost of linear FCNs becomes substantial due to scaling and sampling challenges, suggesting the necessity of more efficient network structures. Our results highlight the potential of physics-informed neural networks for quantum dynamics and point toward future developments in neural network architectures inspired by physical principles.

DOI
10.1080/00268976.2025.2501775

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We explore the capability of linear fully connected neural networks (FCNs) to learn and predict quantum dynamics governed by various equations of motion, including the time-dependent Schrödinger equation, quantum Liouville equation, and thermofield dynamics (TFD). Given the inherent linearity of these equations, linear FCNs naturally align with the fundamental structure of quantum propagators, making them a promising machine-learning approach for simulating quantum systems. Through numerical experiments on different model systems, including single-state and two-state anharmonic potentials, we demonstrate that linear FCNs without hidden layers achieve high accuracy while preserving population conservation. For finite-temperature dynamics, we find that learning TFD is more efficient than learning density matrix evolution due to the suppressed noise from the partial trace over the fictitious Hilbert space. However, as system dimensionality increases, the computational cost of linear FCNs becomes substantial due to scaling and sampling challenges, suggesting the necessity of more efficient network structures. Our results highlight the potential of physics-informed neural networks for quantum dynamics and point toward future developments in neural network architectures inspired by physical principles.
Quantum machine learning (QML) has emerged as a promising paradigm for scientific computing, particularly when combined with Physics-Informed Neural Networks (PINNs) to solve partial differential equations. In this work, we introduce a Quantum Physics-Informed Neural Network (QPINN) framework to solve the Helmholtz equation in the context for scattered-wavefield. To overcome the numerical instabilities associated with point-source singularities commonly encountered in classical PINNs, we adopt the Lippmann–Schwinger integral formulation. The proposed hybrid architecture couples a classical neural-network encoder with a variational quantum circuit, enabling the learning of expressive, dynamically generated feature embeddings. Numerical experiments on a heterogeneous velocity model demonstrate that the proposed QPINN achieves high solution accuracy while requiring significantly fewer trainable parameters than analogous classical neural network architectures. Our results highlight the potential of hybrid quantum-classical approaches as efficient and scalable alternatives for wavefield simulation and for solving wave-based inverse problems.
The classical Internet faces increasing limitations as data generation and device interconnectivity expand at unprecedented rates. In recent years, this has highlighted the need for communication frameworks that surpass classical limitations. The quantum Internet (QI), composed of multiple layers of quantum communication networks (QCNs), holds promise for remarkable capabilities in secure transmission, distributed quantum computing, and quantum-enhanced sensing. Accurate and scalable modeling of QCNs is essential for designing, analyzing, and optimizing QI protocols under realistic physical conditions. To model such open quantum systems under Markovian noise, the Lindblad master equation is widely used, but its modeling complexity grows exponentially with the system size. In this work, we introduce a learned approach that utilizes a physics-informed neural network (PINN) to model the dynamics of open quantum systems, which embeds the Lindblad formalism directly into the neural network's loss function. We demonstrate the effectiveness of our method by simulating the entanglement fidelity decay of a two-qubit Bell state under energy damping and phase decoherence noise, which is a relevant scenario for entanglement-based QI protocols. Preliminary numerical results show that the PINN-based solver aligns with conventional partial differential equation techniques while offering improved scalability. These findings suggest that PINNs could serve as an efficient approach for accelerating the analysis of future quantum networking solutions. Finally, we conclude by outlining key future directions for scaling the framework to support QCN-level optimization.
Physics-informed neural networks (PINNs) and hybrid quantum-classical extensions provide a promising framework for solving partial differential equations (PDEs) by embedding physical laws directly into the learning process. In this work, we study embedding strategies for trainable embedding quantum physics-informed neural networks (TE-QPINNs) in the context of nonlinear reaction-diffusion (RD) systems. We introduce an extended TE-QPINN (x-TE-QPINN) architecture that supports both classical and fully quantum embeddings, enabling a controlled comparison between feedforward neural network-based feature maps and parameterized quantum circuit embeddings. The first architecture is the classical embedding feed-forward neural network-based TE-QPINN (FNN-TE-QPINN), while the latter variant is a purely quantum one, referred to as quantum embedding neural network-based TE-QPINN (QNN-TE-QPINN). The proposed framework employs hardware-efficient variational quantum circuits and species-specific readout operators to approximate coupled multi-field dynamics while enforcing governing equations, boundary conditions, and initial conditions through a physics-informed loss function. By isolating the embedding mechanism while keeping the variational ansatz, loss formulation, and optimization procedure fixed, we analyze the impact of embedding design on gradient structure, parameter scaling, and quantum resource requirements. Numerical experiments on one- and two-dimensional RD equations demonstrate that quantum embeddings can replace classical embeddings without degradation in solution accuracy and, in certain regimes, exhibit improved optimization behavior compared to classical PINNs and hybrid quantum models with fixed embeddings. These results provide architectural insight into hybrid quantum PDE solvers and inform the design of resource-efficient quantum physics-informed learning methods.
Physics-Informed Neural Networks (PINNs) offer an effective framework for solving partial differential equations by incorporating governing physical laws into the learning process. When applied to quantum mechanical differential equations such as the Schr¨odinger equation, this approach produces smooth wavefunctions suitable for computing both conventional observables and Bohmian quantities. In this work, a PINNs based framework is developed to solve the one-dimensional time-dependent Schr¨odinger equation for the Quantum Har monic Oscillator, a fundamental model with broad relevance in quantum and plasma physics. A fully connected neural network is used to represent the real and imaginary parts of the wavefunction, with the Schr¨odinger equation enforced through the loss function together with appropriate initial and boundary conditions. Automatic differentiation is employed to compute the required derivatives and to extract physical quantities from the learned solution. The method accurately reproduces the ground-state wavefunction and yields a ground-state energy in agreement with the analytical result. The Bohm quantum potential obtained from the network also matches the corresponding analytical expression, demon strating that the essential spatial structure of the quantum amplitude is well captured. These results demonstrate that PINNs constitute a reliable and conceptually transparent framework for solving the time-dependent Schr¨odinger equation. Within this differential equation based setting, PINNs also enable systematic exploration of Bohmian aspects of quantum systems, where Bohmian quantities such as the quantum potential provide physical insight into confinement effects and the emergence of effective potentials.
Abstract We demonstrate that system-agnostic physics-informed neural networks (PINNs) can efficiently learn the dynamical solution of quantum master equations, as compared to problem-specific numerical solvers, with respect to accuracy, stability of training convergence, robustness towards bath parameters or initial conditions, and equivalent convergence times for the non-Markovian evolution of two-level quantum systems. We study cases of quantum dot systems driven by external electromagnetic fields and coupled to an acoustic phonon environment, and analyze two problem setups, the evolution of Bloch vectorized coupled differential equations obtained from a Lindblad master equation and the evolution of a non-Markovian master equation obtained from the Nakajima–Zwanzig formulation. We implement a fully connected PINN architecture to solve the two problems. We also use the same methodology to solve the inverse problem of estimation of bath parameters in a supervised fashion, but with a very limited number of noisy samples.
Physics-informed neural networks (PINNs) have emerged as a versatile approach for solving nonlinear partial differential equations (PDEs), yet achieving high accuracy efficiently using these techniques remains challenging for high-dimensional or multiscale systems. Here, we present a hybrid quantum-classical framework that enhances Quantum PINNs (QPINNs) through adaptive collocation point sampling and loss-aware attention mechanisms. By dynamically prioritizing points in regions with large PDE residuals or steep solution gradients, our method mitigates the spectral bias inherent in conventional PINNs. Current Quantum Physics-Informed Neural Networks are commonly assumed to be limited by the expressive power of quantum circuits. In our work, we observed that, across diverse differential equations, optimization - not only expressivity - can be an important bottleneck. Furthermore, a trainable loss-weighting scheme balances contributions from physics residuals, boundary conditions, and data fidelity during training. Integrating these strategies with quantum computing techniques (including variational quantum circuits and quantum gradient estimation) can yield at least a 60% improvement in solution accuracy under specific regimes for benchmark fluid flows and reaction-diffusion systems. Finally, we argue that merely increasing model expressivity is insufficient for resolving complex PDEs via QPINNs, as they remain constrained by the structural optimization limitations of classical PINNs. This framework provides a scalable pathway for quantum-enhanced scientific machine learning, bridging physics-based modeling with emerging quantum computational capabilities.