- Open Access
Physics-inspired transformer quantum states via latent imaginary-time evolution
Phys. Rev. Research 8, 033032 – Published 9 July, 2026
DOI: https://doi.org/10.1103/bjxb-8tsk
Abstract
Neural quantum states (NQS) are powerful ansätze in the variational Monte Carlo framework, yet their architectures are often treated as black boxes. We propose a physically transparent framework in which NQS are treated as neural approximations to latent imaginary-time evolution. This viewpoint suggests that standard transformer-based NQS (TQS) architectures correspond to physically unmotivated effective Hamiltonians dependent on imaginary time in a latent space. Building on this interpretation, we introduce physics-inspired transformer quantum states, which enforce a static effective Hamiltonian by sharing weights across layers and improve propagation accuracy via Trotter-Suzuki decompositions without increasing the number of variational parameters. For the frustrated Heisenberg model, our ansätze achieve accuracies comparable to or exceeding state-of-the-art TQS while using substantially fewer variational parameters. This study demonstrates that reinterpreting the deep network structure as a latent cooling process enables a more physically grounded, systematic, and compact design, thereby bridging the gap between black-box expressivity and physically transparent construction.
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References (37)
- M. Imada, A. Fujimori, and Y. Tokura, Metal-insulator transitions, Rev. Mod. Phys. 70, 1039 (1998).
- G. Carleo and M. Troyer, Solving the quantum many-body problem with artificial neural networks, Science 355, 602 (2017).
- W. L. McMillan, Ground state of liquid , Phys. Rev. 138, A442 (1965).
- L. L. Viteritti, R. Rende, and F. Becca, Transformer variational wave functions for frustrated quantum spin systems, Phys. Rev. Lett. 130, 236401 (2023).
- L. L. Viteritti, R. Rende, A. Parola, S. Goldt, and F. Becca, Transformer wave function for two dimensional frustrated magnets: Emergence of a spin-liquid phase in the Shastry-Sutherland model, Phys. Rev. B 111, 134411 (2025).
- M. Geier, K. Nazaryan, T. Zaklama, and L. Fu, Self-attention neural network for solving correlated electron problems in solids, Phys. Rev. B 112, 045119 (2025).
- Y. Gu, W. Li, H. Lin, B. Zhan, R. Li, Y. Huang, D. He, Y. Wu, T. Xiang, M. Qin, L. Wang, and D. Lv, Solving the Hubbard model with neural quantum states, Nat. Commun. (2026).
- 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).
- M. Gell-Mann and F. Low, Bound states in quantum field theory, Phys. Rev. 84, 350 (1951).
- R. Blankenbecler, D. J. Scalapino, and R. L. Sugar, Monte Carlo calculations of coupled boson-fermion systems. I, Phys. Rev. D 24, 2278 (1981).
- G. Sugiyama and S. Koonin, Auxiliary field Monte-Carlo for quantum many-body ground states, Ann. Phys. 168, 1 (1986).
- G. Carleo, Y. Nomura, and M. Imada, Constructing exact representations of quantum many-body systems with deep neural networks, Nat. Commun. 9, 5322 (2018).
- S. Lie, Theorie der Transformationsgruppen (B. G. Teubner, Leipzig, 1888), Vol. 1.
- H. F. Trotter, On the product of semi-groups of operators, Proc. Am. Math. Soc. 10, 545 (1959).
- G. Strang, On the construction and comparison of difference schemes, SIAM J. Numer. Anal. 5, 506 (1968).
- M. Suzuki, Fractal decomposition of exponential operators with applications to many-body theories and Monte Carlo simulations, Phys. Lett. A 146, 319 (1990).
- S. Blanes and P. Moan, Practical symplectic partitioned Runge–Kutta and Runge–Kutta–Nyström methods, J. Comput. Appl. Math. 142, 313 (2002).
- A. Chen and M. Heyl, Empowering deep neural quantum states through efficient optimization, Nat. Phys. 20, 1476 (2024).
- S. Blanes, F. Casas, and A. Murua, Splitting methods for differential equations, Acta Numer. 33, 1 (2024).
- M. Dehghani, S. Gouws, O. Vinyals, J. Uszkoreit, and L. Kaiser, Universal transformers, in Proceedings of the International Conference on Learning Representations (ICLR, 2019).
- J. L. Elman, Finding structure in time, Cognit. Sci. 14, 179 (1990).
- Z. Lan, M. Chen, S. Goodman, K. Gimpel, P. Sharma, and R. Soricut, ALBERT: A lite BERT for self-supervised learning of language representations, in Proceedings of the International Conference on Learning Representations (ICLR, 2020).
- K. Yamazaki, I. Sakata, T. Konishi, and Y. Kawahara, Source Code for “Physics-inspired transformer quantum states via latent imaginary-time evolution”, Zenodo, 2026, https://doi.org/10.5281/zenodo.18334851.
- R. Rende and L. L. Viteritti, Are queries and keys always relevant? A case study on transformer wave functions, Mach. Learn.: Sci. Technol. 6, 010501 (2025).
- A. Vaswani, N. Shazeer, N. Parmar, J. Uszkoreit, L. Jones, A. N. Gomez, L. Kaiser, and I. Polosukhin, Attention is all you need, in Proceedings of the 31st International Conference on Neural Information Processing Systems (Curran Associates, Inc., Red Hook, NY, 2017), pp. 6000–6010.
- G. Carleo, K. Choo, D. Hofmann, J. E. Smith, T. Westerhout, F. Alet, E. J. Davis, S. Efthymiou, I. Glasser, S.-H. Lin, M. Mauri, G. Mazzola, C. B. Mendl, E. van Nieuwenburg, O. O’Reilly, H. Théveniaut, G. Torlai, F. Vicentini, and A. Wietek, NetKet: A machine learning toolkit for many-body quantum systems, SoftwareX 10, 100311 (2019).
- F. Vicentini, D. Hofmann, A. Szabó, D. Wu, C. Roth, C. Giuliani, G. Pescia, J. Nys, V. Vargas-Calderón, N. Astrakhantsev, and G. Carleo, NetKet 3: Machine learning toolbox for many-body quantum systems, SciPost Phys. Codebases 7 (2022).
- J. Bradbury, R. Frostig, P. Hawkins, M. J. Johnson, C. Leary, D. Maclaurin, G. Necula, A. Paszke, J. VanderPlas, S. Wanderman-Milne, and Q. Zhang, JAX: Composable transformations of Python+NumPy programs, 2018, https://github.com/jax-ml/jax.
- J. Heek, A. Levskaya, A. Oliver, M. Ritter, B. Rondepierre, A. Steiner, and M. van Zee, Flax: A neural network library and ecosystem for JAX, 2024, https://github.com/google/flax.
- D. Häfner and F. Vicentini, Mpi4jax: Zero-copy MPI communication of JAX arrays, J. Open Source Software 6, 3419 (2021).
- https://netket.readthedocs.io/en/latest/tutorials/ViT-wave-function.html.
- R. T. Q. Chen, Y. Rubanova, J. Bettencourt, and D. Duvenaud, Neural ordinary differential equations, in Proceedings of the 32nd International Conference on Neural Information Processing Systems (Curran Associates, Inc., Red Hook, NY, 2018), pp. 6572–6583.
- Y. Lu, Z. Li, D. He, Z. Sun, B. Dong, T. Qin, L. Wang, and T.-Y. Liu, Understanding and improving transformer from a multi-particle dynamic system point of view, in Proceedings of the ICLR 2020 Workshop on Integration of Deep Neural Models and Differential Equations (ICLR, 2020).
- K. Heun, Neue Methode zur approximativen Integration der Differentialgleichungen einer unabhängigen Veränderlichen, Z. Math. Phys. 45, 23 (1900).
- A. Chowdhery, S. Narang, J. Devlin, M. Bosma, G. Mishra, A. Roberts, P. Barham, H. W. Chung, C. Sutton, S. Gehrmann, et al., PaLM: Scaling language modeling with Pathways, J. Mach. Learn. Res. 24, 240 (2023).
- M. Dehghani, J. Djolonga, B. Mustafa, P. Padlewski, J. Heek, J. Gilmer, A. P. Steiner, M. Caron, R. Geirhos, I. Alabdulmohsin, et al., Scaling vision transformers to 22 billion parameters, in Proceedings of the 40th International Conference on Machine Learning (PMLR, 2023), Vol. 202, pp. 7480–7512.
- J. S. Anderson, M. Nakata, R. Igarashi, K. Fujisawa, and M. Yamashita, The second-order reduced density matrix method and the two-dimensional Hubbard model, Comput. Theor. Chem. 1003, 22 (2013).