Neural Quantum States

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Overview

Neural quantum states represent the wavefunction of interacting quantum systems with neural networks, then use variational Monte Carlo to estimate energies and observables without storing every state amplitude. Approaches include autoregressive recurrent networks, transformers, restricted Boltzmann machines, and determinant-based models, applied to spin lattices, strongly correlated electrons, and molecular potential-energy surfaces. Current work improves these models through geometry-aware architectures, parameter sharing across system sizes or molecular geometries, and better gradient estimators, sampling, and optimization. A central tension is that expressive models can capture complex correlations and transfer between systems, but reliable training, unbiased sampling, and guarantees of generalization remain difficult—especially near phase transitions and in topologically nontrivial systems.

Latest papers

CardsList

25 papers3 papers in the last four weeks, down 50% on the four weeks before. 0.0% of all new papers.

  1. NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo

    Oct 9, 2026Qiao Gao, Yang Huang, Enze Hou +3Variational Monte CarloComputational Quantum Chemistry

    School of Artificial Intelligence and Data Science, University of Science and Technology of China, Hefei 230026, China · University of Science and Technology of China, Hefei 230026, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China +5

  2. Generalization of Transformer-Based Neural Quantum States via In-Context Learning

    Oct 2, 2026Zhen Qin, Qing Qu, Alfred O. HeroNeural Quantum StatesNeural Network Generalization

    Michigan Institute for Computational Discovery and Engineering, Department of Electrical Engineering and Computer Science and Department of Statistics, University of Michigan, Ann Arbor, MI 48109 USA · Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI 48109 USA

  3. Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization

    Sep 29, 2026Lizhong Fu, Jianan Wei, Wenguan Wang +1Neural Quantum StatesComputational Quantum Chemistry

    State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China

  4. Apparent Compression, Real Stability: The Intrinsic Dimension of Learning a Quantum Wavefunction

    Sep 27, 2026Lu Wei, Yufeng Wang, Chenfeng Cao +1Variational Monte CarloIntrinsic Dimensionality

    Data Science Department, Stony Brook University · Department of Computer Science, Stony Brook University · Dahlem Center for Complex Quantum Systems, Freie Universität Berlin +1

  5. Hyperbolic Restricted Boltzmann Machine Neural Quantum State

    Sep 22, 2026H. L. DaoNeural Quantum StatesQuantum Many-Body Physics

  6. When Quantum Meets AI: Quantum Methods for Machine Learning and Machine Learning Methods for Quantum Systems

    Sep 22, 2026Tak HurNeural Quantum StatesQuantum Error Correction

    Department of Statistics and Data Science Graduate School Yonsei University

  7. Stochastic Reconfiguration as Statistical Filtering for Overparameterized Neural Quantum States

    Sep 20, 2026Tak HurOverparameterized Neural NetworkNeural Quantum States

    Department of Applied Mathematics, University of Waterloo 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada

  8. Gradient-estimator design overcomes trainability barriers in neural-network-based variational optimization

    Sep 16, 2026Yi-Ran Xue, Rui Wang, Baigeng Wang +1Variance ReductionNeural Quantum States

    National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China · Department of Physics, University of Massachusetts, Amherst, Massachusetts 01003, USA · Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China +4

  9. Topology Obstructs Pure Foundation Neural Quantum States

    Sep 7, 2026Timothy Heightman, Elena Orlova, Philip Mantrov +1Neural Quantum StatesQuantum Many-Body Physics

    1ICFO–Institut de Ciències Fotòniques, The Barcelona Institute of Science and Technology, 08860 Castelldefels, Barcelona, Spain · 2Simulacra Research Inc., London, UK and Chicago, USA

  10. Hamilton-Zero: A Neural Tensor-Network Foundation Model for Ground States of Arbitrary Quadratic Qubit Hamiltonians

    Aug 12, 2026Timothy Heightman, Elena Orlova, Philip Mantrov +1Tensor NetworksNeural Quantum States

    1ICFO – Institut de Ci`encies Fot`oniques, The Barcelona Institute of Science and Technology · Castelldefels, Barcelona, Spain · 2Simulacra Research Inc., London, UK & Chicago, USA

  11. Enhanced Neural Quantum State via Annealed Gradient Descent

    Jul 21, 2026Shiwei Zhou, Yiming Huang, Xiao Yuan +1Neural Quantum StatesGradient Descent

    Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China · China Center of Advanced Science and Technology, Beijing 100190, China · Center on Frontiers of Computing Studies, School of Computer Science, Peking University, Beijing 100871, China

  12. One More Time: Revisiting Neural Quantum States from a Reinforcement Learning Perspective

    Jul 2, 2026Juan Agustín Duque, Sergio García Heredia, Vinicius Hernandes +4Neural Quantum StatesSecond-Order Optimization

    Mila Quebec AI Institute, Université de Montréal, Montréal, Canada · Applied Quantum Algorithms ⟨aQaL⟩, LIACS & LION, Leiden University, Leiden, Netherlands · QuTech and Kavli Institute of Nanoscience, Delft University of Technology, Delft, Netherlands +1

  13. Mechanistic Interpretability and Causal Feature Steering of Neural Quantum States via Sparse Autoencoders

    Jul 1, 2026Zihao Qi, Christopher EarlsNeural Quantum StatesMechanistic Interpretability

    Department of Physics, Cornell University, Ithaca, NY 14853, USA. · Center for Applied Mathematics, Cornell University, Ithaca, NY 14853, USA.

  14. Holographic Quantum Transformer: A Generalist Neuro-Symbolic Architecture for Solving Frustrated Systems via Generative Attention

    Jul 1, 2026Xingran Guo, Tiaojie Xiao, Jie Liu +1Neural Quantum StatesZero-Shot Learning

    National University of Defense Technology Changsha, China · State University of New York at New Paltz New Paltz, NY, USA

  15. Two-dimensional Hyperbolic RNN Neural Quantum State

    Jun 24, 2026H. L. DaoNeural Quantum StatesRecurrent Neural Networks

  16. Low-variance estimators overcome the phase-gradient bottleneck in complex-valued neural quantum states

    Jun 11, 2026Yi-Ran Xue, Rui Wang, Baigeng Wang +1Neural Quantum StatesVariational Monte Carlo

    *National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China. · Department of Physics, University of Massachusetts, Amherst, Massachusetts 01003, USA. · Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China. +3

  17. Comment on "Spin-1/2 Kagome Heisenberg Antiferromagnet: Machine Learning Discovery of the Spinon Pair-Density-Wave Ground State"

    May 21, 2026Helia Kamal, Dominik Kufel, DinhDuy Vu +2Neural Quantum StatesMarkov Chain Monte Carlo

    Department of Physics, Harvard University, Cambridge, MA 02138, USA · Harvard Quantum Initiative, Cambridge, MA 02138, USA · Department of Physics, Boston University, Boston, MA 02215, USA

  18. Parallel Scan Recurrent Neural Quantum States for Scalable Variational Monte Carlo

    May 13, 2026Ejaaz Merali, Mohamed Hibat-Allah, Mohammad Kohandel +2Neural Quantum StatesVariational Monte Carlo

    Department of Physics and Astronomy, University of California, Davis, California 95616, USA · Department of Applied Mathematics, University of Waterloo, Waterloo, ON N2L 3G1, Canada · Vector Institute, Toronto, Ontario, M5G 0C6, Canada +1

  19. QERNEL: a Scalable Large Electron Model

    Apr 28, 2026Khachatur Nazaryan, Liang FuNeural Quantum StatesMaterials Science

    Department of Physics, Massachusetts Institute of Technology, Cambridge, MA-02139,USA

  20. New non-Euclidean neural quantum states from additional types of hyperbolic recurrent neural networks

    Apr 27, 2026H. L. DaoNeural Quantum StatesRecurrent Neural Networks

  21. Geometry-Induced Long-Range Correlations in Recurrent Neural Network Quantum States

    Apr 9, 2026Asif Bin Ayub, Amine Mohamed Aboussalah, Mohamed Hibat-AllahNeural Quantum StatesRecurrent Neural Networks

    Department of Applied Mathematics, University of Waterloo, Waterloo, ON N2L 3G1, Canada · Perimeter Institute for Theoretical Physics, 31 Caroline St N, Waterloo, ON N2L 2Y5, Canada · NYU Tandon School of Engineering, 6 MetroTech Center, Brooklyn, New York 11201, United States +1

  22. Expressibility of neural quantum states: a Walsh-complexity perspective

    Mar 27, 2026Taige WangNeural Quantum StatesNeural Network Expressivity

    Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Physics, Harvard University, Cambridge, MA 02138, USA

  23. Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State

    Mar 15, 2026Nicholas Gao, Till Grutschus, Frank Noé +1Variational Monte CarloNeural Quantum States

    Department of Computer Science & Munich Data Science Institute, Technical University of Munich · CuspAI · Free University of Berlin +2

  24. Large Electron Model: A Universal Ground State Predictor

    Mar 2, 2026Timothy Zaklama, Max Geier, Liang FuQuantum Many-Body PhysicsNeural Quantum States

    Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  25. Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions

    Feb 23, 2026Luca Thiede, Abdulrahman Aldossary, Andreas Burger +9Quantum ChemistryComputational Quantum Chemistry

    Department of Computer Science, University of Toronto, Sandford Fleming Building, 10 King’s College Road, ON M5S 3G4, Toronto, Canada · Vector Institute for Artificial Intelligence, 661 University Ave. Suite 710, ON M5G 1M1, Toronto, Canada · Department of Chemistry, University of Toronto, Lash Miller Chemical Laboratories, 80 St. George Street, ON M5S 3H6, Toronto, Canada +6