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arXiv:2303.11409 · IEEE International Conference on Trust, Privacy and Security in Intelligent Systems and Applications (TPS-ISA)

Towards Symmetry-Aware Efficient Simulation of Quantum Systems and Beyond

Min Chen, Minzhao Liu, Changhun Oh, Liang Jiang, Yuri Alexeev, Junyu Liu

Published Nov 12, 2025• 1 citation
arXivHTMLPDF

Abstract

The efficient simulation of complex quantum systems remains a central challenge due to the exponential growth of Hilbert space with system size. Tensor network methods have long been established as powerful approximation schemes, and their efficiency can be further enhanced by incorporating physics-informed priors. A prominent example is symmetry: recent progress on$U(1)$-symmetric tensor networks, accelerated on GPUs and scaled to supercomputers, shows how conserved charges induce block-sparse structures that reduce computational cost and enable larger simulations. The same principle extends to general symmetries, inspiring equivariant neural networks in machine learning and guiding symmetry-preserving ansätze in variational quantum algorithms. Beyond symmetry, physics-informed design also includes strategies such as hybrid tensor networks and parallel sequential circuits, which pursue efficiency from complementary principles. This Perspective argues that physics-informed tensor networks, grounded in both symmetry and beyond-symmetry insights, provide unifying strategies for scalable approaches in quantum simulation, computation, and machine learning.

DOI
10.1109/tps-isa67132.2025.00073

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The efficient simulation of complex quantum systems remains a central challenge due to the exponential growth of Hilbert space with system size. Tensor network methods have long been established as powerful approximation schemes, and their efficiency can be further enhanced by incorporating physics-informed priors. A prominent example is symmetry: recent progress onU(1)U(1)U(1)-symmetric tensor networks, accelerated on GPUs and scaled to supercomputers, shows how conserved charges induce block-sparse structures that reduce computational cost and enable larger simulations. The same principle extends to general symmetries, inspiring equivariant neural networks in machine learning and guiding symmetry-preserving ansätze in variational quantum algorithms. Beyond symmetry, physics-informed design also includes strategies such as hybrid tensor networks and parallel sequential circuits, which pursue efficiency from complementary principles. This Perspective argues that physics-informed tensor networks, grounded in both symmetry and beyond-symmetry insights, provide unifying strategies for scalable approaches in quantum simulation, computation, and machine learning.
This paper proposes a Quantum Tensor Network Neural Architecture that synergistically integrates quantum and classic frameworks in order to advance quantum machine-learning. The architecture increases efficiency by constraining model weights structurally. It does this using partial symmetric decompositions of tensors that are integrated into variational quanta circuits. The symmetry constraint increases tensor reconstruction accuracy, and reduces errors compared to non-constrained approaches. A hybrid quantum-classical method of training accelerates convergence, stabilizes parameter updates and establishes robust and noise-resistant performance on simulated quanta devices. Stability and scaling of the model are supported by its theoretical underpinnings including algebraic and spectrum analyses. QTNNA is a promising framework that can process high-dimensional information effectively. This approach tackles the curse of dimensionality in quantum computing, by utilizing tensor network to manage exponential complexity.
Quantum physics-informed neural networks (QPINNs) have recently emerged as a promising framework for the solution of partial differential equations (PDEs), with several studies reporting improved convergence and accuracy relative to classical physics-informed neural networks (PINNs) at reduced training cost. Motivated by these advances, we introduce geometric quantum physics-informed neural networks (GQPINNs), a symmetry-aware extension of QPINNs in which the geometric structure of the underlying PDE is incorporated directly into the quantum-circuit ansatz. Building on the framework of geometric quantum machine learning, we construct parametrized circuits that encode finite-group and compact Lie-group symmetries as inductive biases through problem-specific equivariant generator sets . Using a twirling-based construction, we derive symmetry-preserving gates that ensure that the model predictions respect the symmetries of the governing equation whenever the boundary and initial data are symmetry compatible. We benchmark GQPINNs against standard QPINNs and symmetry-adapted classical PINN baselines under matched training protocols across a representative set of linear and nonlinear PDEs. Across these benchmarks, GQPINNs achieve improved solution accuracy, as quantified by lower mean absolute error, while requiring substantially fewer trainable parameters. These results identify symmetry-aware quantum-circuit design as an effective route toward improved efficiency and generalization in quantum PDE solvers and provide a systematic framework for incorporating geometric inductive biases into quantum-enhanced scientific machine learning.
Simulation of quantum systems is challenging due to the exponential size of the state space. Tensor networks provide a systematically improvable approximation for quantum states. 2D tensor networks such as Projected Entangled Pair States (PEPS) are well-suited for key classes of physical systems and quantum circuits. However, direct contraction of PEPS networks has exponential cost, while approximate algorithms require computations with large tensors. We propose new scalable algorithms and software abstractions for PEPS-based methods, accelerating the bottleneck operation of contraction and refactorization of a tensor subnetwork. We employ randomized SVD with an implicit matrix to reduce cost and memory footprint asymptotically. Further, we develop a distributed-memory PEPS library and study accuracy and efficiency of alternative algorithms for PEPS contraction and evolution on the Stampede2 supercomputer. We also simulate a popular near-term quantum algorithm, the Variational Quantum Eigensolver (VQE), and benchmark Imaginary Time Evolution (ITE), which compute ground states of Hamiltonians.
Quantum neural network architectures that have little to no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by creating models encoding the symmetries of the learning task. This is materialized through the usage of equivariant neural networks the action of which commutes with that of the symmetry. In this work, we import these ideas to the quantum realm by presenting a comprehensive theoretical framework to design equivariant quantum neural networks (EQNNs) for essentially any relevant symmetry group. We develop multiple methods to construct equivariant layers for EQNNs and analyze their advantages and drawbacks. Our methods can find unitary or general equivariant quantum channels efficiently even when the symmetry group is exponentially large or continuous. As a special implementation, we show how standard quantum convolutional neural networks (QCNNs) can be generalized to group-equivariant QCNNs where both the convolution and pooling layers are equivariant to the symmetry group. We then numerically demonstrate the effectiveness of a S U ( 2 ) -equivariant QCNN over symmetry-agnostic QCNN on a classification task of phases of matter in the bond-alternating Heisenberg model. Our framework can be readily applied to virtually all areas of quantum machine learning. Lastly, we discuss about how symmetry-informed models such as EQNNs provide hopes to alleviate central challenges such as barren plateaus, poor local minima, and sample complexity. Published by the American Physical Society 2024
Tensor network decompositions offer an efficient description of certain many-body states of a lattice system and are the basis of a wealth of numerical simulation algorithms. In a recent paper [Phys. Rev. A 82, 050301 (2010)] we discussed how to incorporate a global internal symmetry, given by a compact, completely reducible group G\mathcal{G}G, into tensor network decompositions and algorithms. Here we specialize to the case of Abelian groups and, for concreteness, to a U(1) symmetry, associated, e.g., with particle number conservation. We consider tensor networks made of tensors that are invariant (or covariant) under the symmetry, and explain how to decompose and manipulate such tensors in order to exploit their symmetry. In numerical calculations, the use of U(1)-symmetric tensors allows selection of a specific number of particles, ensures the exact preservation of particle number, and significantly reduces computational costs. We illustrate all these points in the context of the multiscale entanglement renormalization Ansatz.
Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.