Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Neural network assisted fermionic compression encoding: A lossy quantum-selected configuration interaction framework for resource-efficient ground-state simulations

Yu-Cheng Chen1,*, Ronin Wu2,†, M. H. Cheng3,4, and Min-Hsiu Hsieh1

  • *Contact author: kesson.yc.chen@foxconn.com
  • †Contact author: ronin@qunasys.com

Phys. Rev. Research 8, 013128 – Published 4 February, 2026

DOI: https://doi.org/10.1103/9x8b-4j41

Abstract

Quantum computing promises to revolutionize many-body simulations for quantum chemistry, but its potential is constrained by limited qubits and noise in current devices. In this work, we introduce the lossy quantum-selected configuration interaction   (Lossy-QSCI) framework, which combines a lossy subspace Hamiltonian preparation pipeline with a generic QSCI selection process. This framework integrates a chemistry-inspired lossy random linear encoder (Chemical-RLE) with a neural network assisted fermionic expectation decoder (NN-FED). The RLE leverages fermionic number conservation to compress quantum states, reducing qubit requirements to O(Nlog2M) for M spin orbitals and N electrons while preserving crucial ground-state information and enabling self-consistent configuration recovery. NN-FED, powered by a neural network trained with minimal data, efficiently decodes these compressed states, overcoming the measurement challenges common in the approaches of the traditional QSCI and its variants. Through iterative quantum sampling and classical postprocessing, our hybrid method refines ground-state estimates with high efficiency. This framework offers a resource-efficient pathway for ground-state simulations on near-term noisy hardware and could inspire resource-efficient extensions to future devices by minimizing qubit overhead.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (38)

  1. A. Aspuru-Guzik, A. D. Dutoi, P. J. Love, and M. Head-Gordon, Simulated quantum computation of molecular energies, Science 309, 1704 (2005).
  2. R. P. Feynman, Simulating physics with computers, Int. J. Theor. Phys. 21, 467 (1982).
  3. S. Lloyd, Universal quantum simulators, Science 273, 1073 (1996).
  4. A. Peruzzo, J. McClean, P. Shadbolt, M.-H. Yung, X.-Q. Zhou, P. J. Love, A. Aspuru-Guzik, and J. L. O’Brien, A variational eigenvalue solver on a photonic quantum processor, Nat. Commun. 5, 4213 (2014).
  5. J. Tilly, H. Chen, S. Cao, D. Picozzi, K. Setia, Y. Li, E. Grant, L. Wossnig, I. Rungger, G. H. Booth, and J. Tennyson, The variational quantum eigensolver: A review of methods and best practices, Phys. Rep. 986, 1 (2022).
  6. K. Kanno, M. Kohda, R. Imai, S. Koh, K. Mitarai, W. Mizukami, and Y. O. Nakagawa, Quantum-selected configuration interaction: Classical diagonalization of Hamiltonians in subspaces selected by quantum computers, arXiv:2302.11320.
  7. Y. Du, M.-H. Hsieh, T. Liu, and D. Tao, Expressive power of parametrized quantum circuits, Phys. Rev. Res. 2, 033125 (2020).
  8. S. Kanasugi, S. Tsutsui, Y. O. Nakagawa, K. Maruyama, H. Oshima, and S. Sato, Computation of Green's function by local variational quantum compilation, Phys. Rev. Res. 5, 033070 (2023).
  9. K. Mizuta, Y. O. Nakagawa, K. Mitarai, and K. Fujii, Local variational quantum compilation of a large-scale Hamiltonian dynamics, PRX Quantum 3, 040302 (2022).
  10. C.-T. Li, T. T. Ong, L. Wang, M.-C. Hsu, H. Lin, and M.-H. Hsieh, A Gell-Mann and low theorem perspective on quantum computing: New paradigm for designing quantum algorithm, arXiv:2311.18271.
  11. Y. Du, T. Huang, S. You, M.-H. Hsieh, and D. Tao, Quantum circuit architecture search for variational quantum algorithms, npj Quantum Inf. 8, 62 (2022).
  12. W. Inoue, K. Aoyama, Y. Teranishi, K. Kanno, Y. O. Nakagawa, and K. Mitarai, Almost optimal measurement scheduling of molecular Hamiltonian via finite projective plane, Phys. Rev. Res. 6, 013096 (2024).
  13. K. Heya, K. M. Nakanishi, K. Mitarai, Z. Yan, K. Zuo, Y. Suzuki, T. Sugiyama, S. Tamate, Y. Tabuchi, K. Fujii, and Y. Nakamura, Subspace variational quantum simulator, Phys. Rev. Res. 5, 023078 (2023).
  14. M. Motta, K. J. Sung, K. B. Whaley, M. Head-Gordon, and J. Shee, Bridging physical intuition and hardware efficiency for correlated electronic states: The local unitary cluster Jastrow ansatz for electronic structure, Chem. Sci. 14, 11213 (2023).
  15. J. Robledo-Moreno, M. Motta, H. Haas, A. Javadi-Abhari, P. Jurcevic, W. Kirby, S. Martiel, K. Sharma, S. Sharma, T. Shirakawa, I. Sitdikov, R.-Y. Sun, K. J. Sung, M. Takita, M. C. Tran, S. Yunoki, and A. Mezzacapo, Chemistry beyond exact solutions on a quantum-centric supercomputer, Sci. Adv. 11, eadu9991 (2025).
  16. Y. O. Nakagawa, M. Kamoshita, W. Mizukami, S. Sudo, and Y.-Y. Ohnishi, Adapt-QSCI: Adaptive construction of an input state for quantum-selected configuration interaction, J. Chem. Theory Comput. 20, 10817 (2024).
  17. M. Mikkelsen and Y. O. Nakagawa, Quantum-selected configuration interaction with time-evolved state, Phys. Rev. Res. 7, 043043 (2025).
  18. K. Sugisaki, S. Kanno, T. Itoko, R. Sakuma, and N. Yamamoto, Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer, Phys. Chem. Chem. Phys. 27, 20869 (2025).
  19. J. Yu, J. R. Moreno, J. T. Iosue, L. Bertels, D. Claudino, B. Fuller, P. Groszkowski, T. S. Humble, P. Jurcevic, W. Kirby, T. A. Maier, M. Motta, B. Pokharel, A. Seif, A. Shehata, K. J. Sung, M. C. Tran, V. Tripathi, A. Mezzacapo, and K. Sharma, Quantum-centric algorithm for sample-based Krylov diagonalization, arXiv:2501.09702.
  20. P. Reinholdt, K. M. Ziems, E. R. Kjellgren, S. Coriani, S. P. A. Sauer, and J. Kongsted, Fundamental limitations in sample-based quantum diagonalization methods, J. Chem. Theory Comput. 21, 6811 (2025).
  21. P. Jordan and E. Wigner, Über das paulische Äquivalenzverbot, Z. Phys. 47, 631 (1928).
  22. Y. Shee, P.-K. Tsai, C.-L. Hong, H.-C. Cheng, and H.-S. Goan, Qubit-efficient encoding scheme for quantum simulations of electronic structure, Phys. Rev. Res. 4, 023154 (2022).
  23. D. Yoffe, N. Entin, A. Natan, and A. Makmal, A qubit-efficient variational selected configuration-interaction method, Quantum Sci. Technol. 10, 015020 (2025).
  24. M. H. Cheng, Y.-C. Chen, Q. Wang, V. Bartsch, M. S. Kim, A. Hu, and M.-H. Hsieh, Optimal particle-conserved linear encoding for practical fermionic simulation, Phys. Rev. Res. 7, 033280 (2025).
  25. R. Babbush, D. W. Berry, Y. R. Sanders, I. D. Kivlichan, A. Scherer, A. Y. Wei, P. J. Love, and A. Aspuru-Guzik, Exponentially more precise quantum simulation of fermions in the configuration interaction representation, Quantum Sci. Technol. 3, 015006 (2018).
  26. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Publications, Mineola, NY, 1996).
  27. A. W. Harrow, A. Hassidim, and S. Lloyd, Quantum algorithm for linear systems of equations, Phys. Rev. Lett. 103, 150502 (2009).
  28. A. M. Childs, R. Kothari, and R. D. Somma, Quantum algorithm for systems of linear equations with exponentially improved dependence on precision, SIAM J. Comput. 46, 1920 (2017).
  29. P. W. Shor, Scheme for reducing decoherence in quantum computer memory, Phys. Rev. A 52, R2493 (1995).
  30. A. M. Steane, Error correcting codes in quantum theory, Phys. Rev. Lett. 77, 793 (1996).
  31. D. Gottesman, Stabilizer codes and quantum error correction, arXiv:quant-ph/9705052.
  32. N. M. Tubman, C. D. Freeman, D. S. Levine, D. Hait, M. Head-Gordon, and K. B. Whaley, Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method, J. Chem. Theory Comput. 16, 2139 (2020).
  33. B. O. Roos, P. R. Taylor, and P. E. Sigbahn, A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach, Chem. Phys. 48, 157 (1980).
  34. C. M. Bishop, Pattern Recognition and Machine Learning, Information Science and Statistics (Springer, New York, 2006).
  35. W. J. Hehre, R. Ditchfield, and J. A. Pople, Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys. 56, 2257 (1972).
  36. W. J. Hehre, R. F. Stewart, and J. A. Pople, Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals, J. Chem. Phys. 51, 2657 (1969).
  37. R. H. Byrd, P. Lu, J. Nocedal, and C. Zhu, A limited memory algorithm for bound constrained optimization, SIAM J. Sci. Comput. 16, 1190 (1995).
  38. Lossy-QSCI: Lossy Quantum Selected Configuration, available at Interaction https://github.com/ALS15204/lossy-qsci.

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation