Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Computer Physics Communications

Transferable neural network quantum state method for quantum chemistry

Yangjun Wu, Jiexuan Zhou, Yumeng Zhou, Zhuozhao Xia, Honghui Shang

Published Sep 23, 2026• 0 citations
Publisher
DOI
10.1016/j.cpc.2026.110425

Related papers

Ab initio quantum chemistry with neural-network wavefunctions

Jan Hermann, JAMES M. SPENCER, Kenny Choo +5 more

arXiv:2208.12590•Nature Reviews Chemistry•Aug 9, 2023•131 citations

Autoregressive neural-network wavefunctions for ab initio quantum chemistry

Thomas D. Barrett, Aleksei Malyshev, Alexander I. Lvovsky

Nature Machine Intelligence•Mar 31, 2022•92 citations

Transfer Learning for Larger, Broader, and Deeper Neural-Network Quantum States

Remmy A. M. Zen, Stéphane Bressan

Lecture notes in computer science•Jan 1, 2021•0 citations

Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum Chemistry

Bowen Kan, Yingqi Tian, Yangjun Wu +2 more

The neural network quantum state (NNQS) method has demonstrated promising results in ab initio quantum chemistry, achieving remarkable accuracy in molecular systems. However, efficient calculation of systems with large active spaces remains challenging. This study introduces a novel approach that bridges tensor network states with the transformer-based NNQS-Transformer (QiankunNet) to enhance accuracy and convergence for systems with relatively large active spaces. By transforming tensor network states into active space configuration interaction type wave functions, QiankunNet achieves accuracy surpassing both the pretraining density matrix renormalization group (DMRG) results and traditional coupled cluster methods, particularly in strongly correlated regimes. We investigate two configuration transformation methods: the sweep-based direct conversion (Conv.) method and the entanglement-driven genetic algorithm (EDGA) method, with Conv. showing superior efficiency. The effectiveness of this approach is validated on H 2 O with a large active space (10e, 24o) in the cc-pVDZ basis set, demonstrating an efficient routine between DMRG and QiankunNet and also offering a promising direction for advancing quantum state representation in complex molecular systems.

Journal of Chemical Theory and Computation•Mar 2, 2025•7 citations

Hybrid Tensor Network and Neural Network Quantum States for Quantum Chemistry

Zibo Wu, Bohan Zhang, Wei‐Hai Fang +1 more

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 reasons. In this work, we introduce three innovations to overcome some of the key limitations. (1) We develop a bounded-degree graph recurrent neural network (BDG–RNN) ansatz, which hybridizes the tensor network and neural network states and is more suitable to molecular electronic structure problems. As matrix product states (MPS) can be embedded into this ansatz, good initialization is possible for complex systems. (2) We introduce neural network correlators (NNCs) to further enhance expressivity and improve accuracy, without dramatically modifying the underlying variational Monte Carlo (VMC) optimization framework. Specifically, we introduce two types of restricted Boltzmann machine (RBM)-inspired correlators, namely, cos-RBM and Ising-RBM, which unlike previous correlators, such as Jastrow and real RBM, can adjust the sign structure of the wave function. (3) We introduce a semistochastic algorithm for local energy evaluation, which significantly reduces computational cost while maintaining high accuracy. Combining these advances, we demonstrate that our approaches can achieve chemical accuracy in challenging systems, including the one-dimensional hydrogen chain H 50, the iron–sulfur cluster [Fe 2 S 2 (SCH 3 ) 4 ] 2–, and a three-dimensional 3 × 3 × 2 hydrogen cluster H 18 . These methods are implemented in an open-source package, P y NQS ( https://github.com/Quantum-Chemistry-Group-BNU/PyNQS ), to advance NQS methodologies for quantum chemistry.

arXiv:2507.19276•Journal of Chemical Theory and Computation•Oct 9, 2025•3 citations

Neural-Network Quantum States: from Condensed Matter to Quantum Computing

Giuseppe Carleo

Bulletin of the American Physical Society•Jun 1, 2018•0 citations
The neural network quantum state (NNQS) method has demonstrated promising results in ab initio quantum chemistry, achieving remarkable accuracy in molecular systems. However, efficient calculation of systems with large active spaces remains challenging. This study introduces a novel approach that bridges tensor network states with the transformer-based NNQS-Transformer (QiankunNet) to enhance accuracy and convergence for systems with relatively large active spaces. By transforming tensor network states into active space configuration interaction type wave functions, QiankunNet achieves accuracy surpassing both the pretraining density matrix renormalization group (DMRG) results and traditional coupled cluster methods, particularly in strongly correlated regimes. We investigate two configuration transformation methods: the sweep-based direct conversion (Conv.) method and the entanglement-driven genetic algorithm (EDGA) method, with Conv. showing superior efficiency. The effectiveness of this approach is validated on H 2 O with a large active space (10e, 24o) in the cc-pVDZ basis set, demonstrating an efficient routine between DMRG and QiankunNet and also offering a promising direction for advancing quantum state representation in complex molecular systems.
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 reasons. In this work, we introduce three innovations to overcome some of the key limitations. (1) We develop a bounded-degree graph recurrent neural network (BDG–RNN) ansatz, which hybridizes the tensor network and neural network states and is more suitable to molecular electronic structure problems. As matrix product states (MPS) can be embedded into this ansatz, good initialization is possible for complex systems. (2) We introduce neural network correlators (NNCs) to further enhance expressivity and improve accuracy, without dramatically modifying the underlying variational Monte Carlo (VMC) optimization framework. Specifically, we introduce two types of restricted Boltzmann machine (RBM)-inspired correlators, namely, cos-RBM and Ising-RBM, which unlike previous correlators, such as Jastrow and real RBM, can adjust the sign structure of the wave function. (3) We introduce a semistochastic algorithm for local energy evaluation, which significantly reduces computational cost while maintaining high accuracy. Combining these advances, we demonstrate that our approaches can achieve chemical accuracy in challenging systems, including the one-dimensional hydrogen chain H 50, the iron–sulfur cluster [Fe 2 S 2 (SCH 3 ) 4 ] 2–, and a three-dimensional 3 × 3 × 2 hydrogen cluster H 18 . These methods are implemented in an open-source package, P y NQS ( https://github.com/Quantum-Chemistry-Group-BNU/PyNQS ), to advance NQS methodologies for quantum chemistry.