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

Learning minimal representations of fermionic ground states

Felix Frohnert*, Emiel Koridon, and Stefano Polla†

  • *Contact author: f.frohnert@liacs.leidenuniv.nl
  • †Contact author: polla@lorentz.leidenuniv.nl

Phys. Rev. Research 8, 033014 – Published 6 July, 2026

DOI: https://doi.org/10.1103/qsl5-cyq2

Abstract

We introduce an unsupervised machine-learning framework that discovers optimally compressed representations of quantum many-body ground states. Using an autoencoder neural network architecture on reduced density matrix data from L-site Fermi-Hubbard models, we identify minimal latent spaces with a sharp reconstruction quality threshold at L−1 latent dimensions, matching the system's intrinsic degrees of freedom. We demonstrate the use of the trained decoder as a differentiable variational ansatz to minimize energy directly within the latent space. Crucially, this approach circumvents the N-representability problem, as the learned manifold implicitly restricts the optimization to physically valid quantities.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (67)

  1. R. P. Feynman, Simulating physics with computers, Int. J. Theor. Phys. 21, 467 (1982).
  2. J. Tindall, M. Fishman, E. M. Stoudenmire, and D. Sels, Efficient tensor network simulation of IBM's Eagle kicked Ising experiment, PRX Quantum 5, 010308 (2024).
  3. S. Patra, S. S. Jahromi, S. Singh, and R. Orús, Efficient tensor network simulation of IBM's largest quantum processors, Phys. Rev. Res. 6, 013326 (2024).
  4. A. Menczer, M. van Damme, A. Rask, L. Huntington, J. Hammond, S. S. Xantheas, M. Ganahl, and O. Legeza, Parallel implementation of the density matrix renormalization group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node, J. Chem. Theory Comput. 20, 8397 (2024).
  5. J. Brabec, J. Brandejs, K. Kowalski, S. Xantheas, Ö. Legeza, and L. Veis, Massively parallel quantum chemical density matrix renormalization group method, J. Comput. Chem. 42, 534 (2021).
  6. P. R. Nagy and M. Kállay, Approaching the basis set limit of CCSD(T) energies for large molecules with local natural orbital coupled-cluster methods, J. Chem. Theory Comput. 15, 5275 (2019).
  7. U. Schollwöck, The density-matrix renormalization group in the age of matrix product states, Ann. Phys. 326, 96 (2011).
  8. G. K.-L. Chan and S. Sharma, The density matrix renormalization group in quantum chemistry, Annu. Rev. Phys. Chem. 62, 465 (2011).
  9. R. Orús, Tensor networks for complex quantum systems, Nat. Rev. Phys. 1, 538 (2019).
  10. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory, 1st ed. (Wiley, Chichester, UK, 2000).
  11. C. D. Sherrill, Frontiers in electronic structure theory, J. Chem. Phys. 132, 110902 (2010).
  12. S. R. White, Density matrix formulation for quantum renormalization groups, Phys. Rev. Lett. 69, 2863 (1992).
  13. S. R. White, Density-matrix algorithms for quantum renormalization groups, Phys. Rev. B 48, 10345 (1993).
  14. F. Verstraete, J. I. Cirac, and V. Murg, Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems, Adv. Phys. 57, 143 (2008).
  15. J. Eisert, M. Cramer, and M. B. Plenio, Colloquium: Area laws for the entanglement entropy, Rev. Mod. Phys. 82, 277 (2010).
  16. K. Burke and L. O. Wagner, DFT in a nutshell, Int. J. Quantum Chem. 113, 96 (2013).
  17. K. Burke, Perspective on density functional theory, J. Chem. Phys. 136, 150901 (2012).
  18. N. Mardirossian and M. Head-Gordon, Thirty years of density functional theory in computational chemistry: An overview and extensive assessment of 200 density functionals, Mol. Phys. 115, 2315 (2017).
  19. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm, J. Chem. Phys. 114, 8282 (2001).
  20. D. A. Mazziotti, Variational two-electron reduced density matrix theory for many-electron atoms and molecules: Implementation of the spin- and symmetry-adapted T2 condition through first-order semidefinite programming, Phys. Rev. A 72, 032510 (2005).
  21. A. Eugene DePrince, III, Variational determination of the two-electron reduced density matrix: A tutorial review, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 14, e1702 (2024).
  22. A. J. Coleman, Structure of fermion density matrices, Rev. Mod. Phys. 35, 668 (1963).
  23. P.-O. Löwdin, Quantum theory of many-particle systems. I. Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction, Phys. Rev. 97, 1474 (1955).
  24. A. Georges, Strongly correlated electron materials: Dynamical mean-field theory and electronic structure, AIP Conf. Proc. 715, 3 (2004).
  25. A. Dawid, J. Arnold, B. Requena, A. Gresch, M. Płodzień, K. Donatella, K. A. Nicoli, P. Stornati, R. Koch, M. Büttner, et al., Modern applications of machine learning in quantum sciences, in Machine Learning in Quantum Sciences (Cambridge University Press, Cambridge, 2025).
  26. A. Rocchetto, E. Grant, S. Strelchuk, G. Carleo, and S. Severini, Learning hard quantum distributions with variational autoencoders, npj Quantum Inf. 4, 28 (2018).
  27. V. Dunjko and H. J. Briegel, Machine learning & artificial intelligence in the quantum domain: A review of recent progress, Rep. Prog. Phys. 81, 074001 (2018).
  28. G. Carleo, I. Cirac, K. Cranmer, L. Daudet, M. Schuld, N. Tishby, L. Vogt-Maranto, and L. Zdeborová, Machine learning and the physical sciences, Rev. Mod. Phys. 91, 045002 (2019).
  29. J. Zang, M. Medvidović, D. Kiese, D. D. Sante, A. M. Sengupta, and A. J. Millis, Machine learning-based compression of quantum many body physics: PCA and autoencoder representation of the vertex function, Mach. Learn.: Sci. Technol. 5, 045076 (2024).
  30. L. M. Sager-Smith and D. A. Mazziotti, Reducing the quantum many-electron problem to two electrons with machine learning, J. Am. Chem. Soc. 144, 18959 (2022).
  31. G. Carleo and M. Troyer, Solving the quantum many-body problem with artificial neural networks, Science 355, 602 (2017).
  32. M. Sajjan, J. Li, R. Selvarajan, S. H. Sureshbabu, S. S. Kale, R. Gupta, V. Singh, and S. Kais, Quantum machine learning for chemistry and physics, Chem. Soc. Rev. 51, 6475 (2022).
  33. J. R. Moreno, G. Carleo, and A. Georges, Deep learning the Hohenberg-Kohn maps of density functional theory, Phys. Rev. Lett. 125, 076402 (2020).
  34. Y. Bengio, A. Courville, and P. Vincent, Representation learning: A review and new perspectives, IEEE Trans. Pattern Anal. Mach. Int. 35, 1798 (2013).
  35. S. N. Alshammari, M. Hamilton, A. Feldmann, J. R. Hershey, and W. T. Freeman, A unifying framework for representation learning, in International Conference on Learning Representations (ICLR, 2025).
  36. T. Chen, S. Kornblith, M. Norouzi, and G. Hinton, A simple framework for contrastive learning of visual representations, in International Conference on Machine Learning (PMLR, 2020), pp. 1597–1607.
  37. E. Costa, G. Scriva, and S. Pilati, Solving deep-learning density functional theory via variational autoencoders, Mach. Learn.: Sci. Technol. 5, 035015 (2024).
  38. S. J. D. Prince, Understanding Deep Learning (MIT Press, Cambridge, MA, 2023).
  39. S. Chen and W. Guo, Auto-Encoders in Deep Learning—A Review with New Perspectives, Mathematics 11, 1777 (2023).
  40. F. Møller, G. Fernández-Fernández, T. Schweigler, P. d. Schoulepnikoff, J. Schmiedmayer, and G. Muñoz-Gil, Learning minimal representations of many-body physics from snapshots of a quantum simulator, Phys. Rev. Res. 8, 023094 (2026).
  41. F. Frohnert and E. van Nieuwenburg, Explainable representation learning of small quantum states, Mach. Learn.: Sci. Technol. 5, 015001 (2024).
  42. J. Hubbard, Electron correlations in narrow energy bands, Proc. R. Soc. London A 276, 238 (1963).
  43. D. P. Arovas, E. Berg, S. A. Kivelson, and S. Raghu, The Hubbard model, Annu. Rev. Condens. Matter Phys. 13, 239 (2022).
  44. L. W. Cheuk, M. A. Nichols, K. R. Lawrence, M. Okan, H. Zhang, E. Khatami, N. Trivedi, T. Paiva, M. Rigol, and M. W. Zwierlein, Observation of spatial charge and spin correlations in the 2D Fermi-Hubbard model, Science 353, 1260 (2016).
  45. J. P. F. LeBlanc, A. E. Antipov, F. Becca, I. W. Bulik, G. K.-L. Chan, C.-M. Chung, Y. Deng, M. Ferrero, T. M. Henderson, C. A. Jiménez-Hoyos, et al., Solutions of the two-dimensional Hubbard model: Benchmarks and results from a wide range of numerical algorithms, Phys. Rev. X 5, 041041 (2015).
  46. E. Koridon, F. Frohnert, E. Prehn, E. van Nieuwenburg, J. Tura, and S. Polla, Learning density functionals from noisy quantum data, Mach. Learn.: Sci. Technol. 6, 025020 (2025).
  47. L. H. Delgado-Granados, L. M. Sager-Smith, K. Trifonova, and D. A. Mazziotti, Machine learning of two-electron reduced density matrices for many-body problems, J. Phys. Chem. Lett. 16, 2231 (2025).
  48. T. Akiba, S. Sano, T. Yanase, T. Ohta, and M. Koyama, Optuna: A next-generation hyperparameter optimization framework, in Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining, KDD ’19 (ACM Press, New York, NY, 2019), pp. 2623–2631.
  49. H.-T. D. Liu, F. Williams, A. Jacobson, S. Fidler, and O. Litany, Learning smooth neural functions via Lipschitz regularization, in ACM SIGGRAPH 2022: Conference Proceedings of the Special Interest Group on Computer Graphics and Interactive Techniques, Vancouver, BC, Canada (ACM Press, New York, NY, 2022), pp. 1–13.
  50. M. Nakata, B. J. Braams, K. Fujisawa, M. Fukuda, J. K. Percus, M. Yamashita, and Z. Zhao, Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver, J. Chem. Phys. 128, 164113 (2008).
  51. D. A. Mazziotti, Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix, Phys. Rev. A 65, 062511 (2002).
  52. D. C. Liu and J. Nocedal, On the limited memory BFGS method for large scale optimization, Math. Program. 45, 503 (1989).
  53. G. Luise, C.-W. Huang, T. Vogels, D. P. Kooi, S. Ehlert, S. Lanius, K. J. H. Giesbertz, A. Karton, D. Gunceler, M. Stanley et al., Accurate and scalable exchange-correlation with deep learning, arXiv:2506.14665.
  54. J. Kirkpatrick, B. McMorrow, D. H. P. Turban, A. L. Gaunt, J. S. Spencer, A. G. D. G. Matthews, A. Obika, L. Thiry, M. Fortunato, D. Pfau, L. R. Castellanos, S. Petersen, A. W. R. Nelson, P. Kohli, P. Mori-Sánchez, D. Hassabis, and A. J. Cohen, Pushing the frontiers of density functionals by solving the fractional electron problem, Science 374, 1385 (2021).
  55. J. C. Snyder, M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, Finding density functionals with machine learning, Phys. Rev. Lett. 108, 253002 (2012).
  56. J. Nelson, R. Tiwari, and S. Sanvito, Machine learning density functional theory for the Hubbard model, Phys. Rev. B 99, 075132 (2019).
  57. S. Polla, F. Frohnert, and E. Koridon, StefanoPolla/DFTQML: Machine learning for quantum chemistry, GitHub, 2026, https://github.com/StefanoPolla/DFTQML/releases/v2.0.
  58. Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. D. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, and G. K.-L. Chan, PySCF: The Python-based simulations of chemistry framework, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2018).
  59. 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, in Advances in Neural Information Processing Systems (Curran Associates, Red Hook, New York, 2019), Vol. 32.
  60. D. P. Kingma and J. Ba, Adam: A method for stochastic optimization, in International Conference on Learning Representations (ICLR, 2015).
  61. D. Smilkov, N. Thorat, B. Kim, F. Viégas, and M. Wattenberg, SmoothGrad: Removing noise by adding noise, arXiv:1706.03825.
  62. K. Simonyan, A. Vedaldi, and A. Zisserman, Deep inside convolutional networks: Visualising image classification models and saliency maps, in International Conference on Learning Representations Workshop (ICLR Workshop, 2014).
  63. M. Sundararajan, A. Taly, and Q. Yan, Axiomatic attribution for deep networks, in Proceedings of the 34th International Conference on Machine Learning (ICML) (PMLR, 2017), pp. 3319–3328.
  64. B. Rozemberczki, L. Watson, P. Bayer, H.-T. Yang, O. Kiss, S. Nilsson, and R. Sarkar, The Shapley value in machine learning, in Proceedings of the 31st International Joint Conference on Artificial Intelligence (IJCAI, 2022), pp. 5572–5579.
  65. S. Lundberg and S.-I. Lee, A unified approach to interpreting model predictions, in Advances in Neural Information Processing Systems (NeurIPS, 2017), Vol. 30.
  66. D. A. Mazziotti, Structure of fermionic density matrices: Complete n-representability conditions, Phys. Rev. Lett. 108, 263002 (2012).
  67. D. A. Mazziotti, Two-electron reduced density matrix as the basic variable in many-electron quantum chemistry and physics, Chem. Rev. 112, 244 (2012).

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation