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We present a deterministic optimization framework for Neural Network Quantum States (NQS) designed to bypass the sampling variance and slow mixing issues inherent in stochastic optimization. By projecting a neural backflow ansatz onto…

Chemical Physics · Physics 2026-05-12 Zheng Che

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…

Chemical Physics · Physics 2023-11-27 Xiang Li , Jia-Cheng Huang , Guang-Ze Zhang , Hao-En Li , Chang-su Cao , Dingshun Lv , Han-Shi Hu

Neural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network architectures, the evaluation of electronic…

Chemical Physics · Physics 2026-02-16 Marco Julian Solanki , Lexin Ding , Markus Reiher

Neural-network quantum states (NQSs), variationally optimized by combining traditional methods and deep learning techniques, is a new way to find quantum many-body ground states and gradually becomes a competitor of traditional variational…

Strongly Correlated Electrons · Physics 2024-06-19 Jia-Qi Wang , Rong-Qiang He , Zhong-Yi Lu

Neural network quantum states (NQS), incorporating with variational Monte Carlo (VMC) method, are shown to be a promising way to investigate quantum many-body physics. Whereas vanilla VMC methods perform one gradient update per sample, we…

Disordered Systems and Neural Networks · Physics 2022-11-01 Feng Chen , Ming Xue

Neural-network quantum states (NQS) offer a versatile and expressive alternative to traditional variational ans\"atze for simulating physical systems. Energy-based frameworks, like Hopfield networks and Restricted Boltzmann Machines,…

Quantum Physics · Physics 2024-12-18 Manas Sajjan , Vinit Singh , Sabre Kais

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a…

Quantum Physics · Physics 2023-11-02 Yangjun Wu , Chu Guo , Yi Fan , Pengyu Zhou , Honghui Shang

The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…

Chemical Physics · Physics 2025-06-18 An-Jun Liu , Bryan K. Clark

Neural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their application to molecular systems remains challenging for several…

Chemical Physics · Physics 2025-07-28 Zibo Wu , Bohan Zhang , Wei-Hai Fang , Zhendong Li

Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on…

Strongly Correlated Electrons · Physics 2026-02-26 Jia-Qi Wang , Rong-Qiang He , Zhong-Yi Lu

Inspired by proposals for continuous-variable quantum approximate optimization (CV-QAOA), we investigate the utility of continuous-variable neural network quantum states (CV-NQS) for performing continuous optimization, focusing on the…

Quantum Physics · Physics 2022-01-07 Yabin Zhang , David Gorsich , Paramsothy Jayakumar , Shravan Veerapaneni

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…

Quantum Physics · Physics 2025-01-22 Zongkang Zhang , Ying Li , Xiaosi Xu

Owing to their great expressivity and versatility, neural networks have gained attention for simulating large two-dimensional quantum many-body systems. However, their expressivity comes with the cost of a challenging optimization due to…

Disordered Systems and Neural Networks · Physics 2025-03-26 Hannah Lange , Guillaume Bornet , Gabriel Emperauger , Cheng Chen , Thierry Lahaye , Stefan Kienle , Antoine Browaeys , Annabelle Bohrdt

Neural-network quantum states (NQS) offer a powerful and expressive ansatz for representing quantum many-body wave functions. However, their training via Variational Monte Carlo (VMC) methods remains challenging. It is well known that some…

Quantum Physics · Physics 2025-07-09 Antoine Misery , Luca Gravina , Alessandro Santini , Filippo Vicentini

Neural-network quantum states (NQS) are powerful neural-network ans\"atzes that have emerged as promising tools for studying quantum many-body physics through the lens of the variational principle. These architectures are known to be…

Disordered Systems and Neural Networks · Physics 2025-07-28 Jake McNaughton , Mohamed Hibat-Allah

Neural-Network Quantum State (NQS) has attracted significant interests as a powerful wave-function ansatz to model quantum phenomena. In particular, a variant of NQS based on the restricted Boltzmann machine (RBM) has been adapted to model…

Quantum Physics · Physics 2019-12-09 Chang-yu Hsieh , Qiming Sun , Shengyu Zhang , Chee Kong Lee

Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…

Quantum Physics · Physics 2025-03-20 Shuo Sun , Chandan Kumar , Kevin Shen , Elvira Shishenina , Christian B. Mendl

Quantum many-body problems are some of the most challenging problems in science and are central to demystifying some exotic quantum phenomena, e.g., high-temperature superconductors. The combination of neural networks (NN) for representing…

Quantum Physics · Physics 2022-12-23 Or Sharir , Garnet Kin-Lic Chan , Anima Anandkumar

The introduction of Neural Quantum States (NQS) has recently given a new twist to variational Monte Carlo (VMC). The ability to systematically reduce the bias of the wave function ansatz renders the approach widely applicable. However,…

Computational Physics · Physics 2023-02-08 Markus Schmitt , Moritz Reh

Neural-network quantum states (NQS) have become a powerful tool in many-body physics. Of the numerous possible architectures in which neural-networks can encode amplitudes of quantum states the simplicity of the Restricted Boltzmann Machine…

Quantum Physics · Physics 2021-09-15 Michael Y. Pei , Stephen R. Clark
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