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

Reinforcement Learning Configuration Interaction

Joshua J. Goings, Hang Hu, Chao Yang, Xiaosong Li

Published Jul 7, 2021• 1 citation
Publisher

Abstract

A reinforcement learning algorithm is developed for the selected configuration interaction problem. We explore how reinforcement learning can obtain compact wave functions at near full configuration interaction accuracy.
DOI
10.33774/chemrxiv-2021-m8x51-v3

Related papers

Reinforcement Learning Configuration Interaction

Joshua J. Goings, Hang Hu, Chao Yang +1 more

A reinforcement learning algorithm is developed for the selected configuration interaction problem. We explore how reinforcement learning can obtain compact wave functions at near full configuration interaction accuracy.

•Mar 31, 2021•1 citation

Reinforcement Learning Configuration Interaction

Joshua J. Goings, Hang Hu, Chao Yang +1 more

Selected configuration interaction (sCI) methods exploit the sparsity of the full configuration interaction (FCI) wave function, yielding significant computational savings and wave function compression without sacrificing the accuracy. Despite recent advances in sCI methods, the selection of important determinants remains an open problem. We explore the possibility of utilizing reinforcement learning approaches to solve the sCI problem. By mapping the configuration interaction problem onto a sequential decision-making process, the agent learns on-the-fly which determinants to include and which to ignore, yielding a compressed wave function at near-FCI accuracy. This method, which we call reinforcement-learned configuration interaction, adds another weapon to the sCI arsenal and highlights how reinforcement learning approaches can potentially help solve challenging problems in electronic structure theory.

Journal of Chemical Theory and Computation•Aug 23, 2021•32 citations

Reinforcement Learning for Quantum Technology

Marin Bukov, Florian Marquardt

Many challenges arising in Quantum Technology can be successfully addressed using a set of machine learning algorithms collectively known as reinforcement learning (RL), based on adaptive decision-making through interaction with the quantum device. After a concise and intuitive introduction to RL aimed at a broad physics readership, we discuss the key ideas and core concepts in reinforcement learning with a particular focus on quantum systems. We then survey recent progress in RL in all relevant areas. We discuss state preparation in few- and many-body quantum systems, the design and optimization of high-fidelity quantum gates, and the automated construction of quantum circuits, including applications to variational quantum eigensolvers and architecture search. We further highlight the interactive capabilities of RL agents, emphasizing recent progress in quantum feedback control and quantum error correction, and briefly discuss quantum reinforcement learning as well as applications to quantum metrology. The review concludes with a discussion of open challenges -- such as scalability, interpretability, and integration with experimental platforms -- and outlines promising directions for future research. Throughout, we highlight experimental implementations that exemplify the increasing role of reinforcement learning in shaping the development of quantum technologies.

quant-pharXiv:2601.18953•Jan 28, 2026•0 citations

A Survey on Quantum Reinforcement Learning

Nico Meyer, Christian Ufrecht, Maniraman Periyasamy +3 more

Quantum reinforcement learning is an emerging field at the intersection of quantum computing and machine learning. While we intend to provide a broad overview of the literature on quantum reinforcement learning - our interpretation of this term will be clarified below - we put particular emphasis on recent developments. With a focus on already available noisy intermediate-scale quantum devices, these include variational quantum circuits acting as function approximators in an otherwise classical reinforcement learning setting. In addition, we survey quantum reinforcement learning algorithms based on future fault-tolerant hardware, some of which come with a provable quantum advantage. We provide both a birds-eye-view of the field, as well as summaries and reviews for selected parts of the literature.

arXiv:2211.03464•Nov 7, 2022•38 citations

Learning to Rank for Selected Configuration Interaction

Wan Nie, Songwei Liu, Yingying Yu +2 more

Accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML) integrations have accelerated determinant selection, existing regression and classification approaches suffer from a fundamental objective-loss mismatch: they evaluate the importance of determinants in isolation without explicitly accounting for their relative importance ranking. Here, we introduce ranking configuration interaction (RCI), a novel ML-supported SCI framework that reframes determinant selection as a pairwise ranking problem. Building upon a Transformer-based architecture to capture complex, nonlocal orbital dependencies, RCI progressively optimizes the partial ordering of determinants. By doing so, RCI aligns the training objective more closely with the intrinsic ranking nature of SCI. Extensive benchmarks across both plane-wave and Gaussian basis sets, including the molecules N2, CO, H2O, NH3, and C2, demonstrate the efficiency of RCI. Compared to previously reported classification baselines, RCI consistently accelerates convergence─reducing overall computational time by 23% to over 50% depending on the system and requiring only 55% of the determinant count in representative cases such as N2 and CO. Furthermore, RCI exhibits robust performance and reaches chemical accuracy on the highly challenging iron-sulfur cluster using only 12% of the full CI space. Notably, RCI outperforms recent regression-based SCI methods by delivering a more than 15% improvement in accuracy at comparable determinant counts. RCI also demonstrates higher efficiency than heat-bath CI on the strongly correlated chromium dimer, yielding a compact and accurate wave function. This pairwise learning-to-rank model provides a lightweight and modular plugin that can be seamlessly incorporated into other supervised learning frameworks.

arXiv:2605.10348•Journal of Chemical Theory and Computation•Aug 20, 2026•0 citations

Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics

Jiaji Zhang, Lipeng Chen, Carlos L. Benavides-Riveros

The computation of electronic excited states and real-time quantum dynamics of many-fermion systems is among the most promising applications of near-term quantum computing. In this work, we generalize the reinforcement learning contracted quantum eigensolver (RL-CQE), previously developed for ground-state problems, to electronic excited states and real-time quantum dynamics, in which a deep Q-network agent adaptively selects the two-body operators at each iteration, yielding more compact ansätze and improved robustness with respect to critical hyperparameters. A key feature of the algorithm is a scalable state representation based on the ACSE residuals, whose dimension grows with the one-particle basis but remains independent of the number of targeted excited states. We also verify the equivalence of sign-free qubit operators in the excited-state setting, extending a result previously established for ground-state problems. Our RL-CQE for time evolution derives from a constant-scaling ansatz that represents the wave function with a fixed number of unitary transformations independent of simulation time $t$, enabled by the shared unitary structure of the purified ensemble treatment of excited states. Benchmarks on chemical systems demonstrate chemical accuracy with minimal operator counts across a range of bond lengths.

quant-pharXiv:2605.18569•Journal of Chemical Theory and Computation•May 19, 2026•0 citations
Selected configuration interaction (sCI) methods exploit the sparsity of the full configuration interaction (FCI) wave function, yielding significant computational savings and wave function compression without sacrificing the accuracy. Despite recent advances in sCI methods, the selection of important determinants remains an open problem. We explore the possibility of utilizing reinforcement learning approaches to solve the sCI problem. By mapping the configuration interaction problem onto a sequential decision-making process, the agent learns on-the-fly which determinants to include and which to ignore, yielding a compressed wave function at near-FCI accuracy. This method, which we call reinforcement-learned configuration interaction, adds another weapon to the sCI arsenal and highlights how reinforcement learning approaches can potentially help solve challenging problems in electronic structure theory.
Many challenges arising in Quantum Technology can be successfully addressed using a set of machine learning algorithms collectively known as reinforcement learning (RL), based on adaptive decision-making through interaction with the quantum device. After a concise and intuitive introduction to RL aimed at a broad physics readership, we discuss the key ideas and core concepts in reinforcement learning with a particular focus on quantum systems. We then survey recent progress in RL in all relevant areas. We discuss state preparation in few- and many-body quantum systems, the design and optimization of high-fidelity quantum gates, and the automated construction of quantum circuits, including applications to variational quantum eigensolvers and architecture search. We further highlight the interactive capabilities of RL agents, emphasizing recent progress in quantum feedback control and quantum error correction, and briefly discuss quantum reinforcement learning as well as applications to quantum metrology. The review concludes with a discussion of open challenges -- such as scalability, interpretability, and integration with experimental platforms -- and outlines promising directions for future research. Throughout, we highlight experimental implementations that exemplify the increasing role of reinforcement learning in shaping the development of quantum technologies.
Quantum reinforcement learning is an emerging field at the intersection of quantum computing and machine learning. While we intend to provide a broad overview of the literature on quantum reinforcement learning - our interpretation of this term will be clarified below - we put particular emphasis on recent developments. With a focus on already available noisy intermediate-scale quantum devices, these include variational quantum circuits acting as function approximators in an otherwise classical reinforcement learning setting. In addition, we survey quantum reinforcement learning algorithms based on future fault-tolerant hardware, some of which come with a provable quantum advantage. We provide both a birds-eye-view of the field, as well as summaries and reviews for selected parts of the literature.
Accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML) integrations have accelerated determinant selection, existing regression and classification approaches suffer from a fundamental objective-loss mismatch: they evaluate the importance of determinants in isolation without explicitly accounting for their relative importance ranking. Here, we introduce ranking configuration interaction (RCI), a novel ML-supported SCI framework that reframes determinant selection as a pairwise ranking problem. Building upon a Transformer-based architecture to capture complex, nonlocal orbital dependencies, RCI progressively optimizes the partial ordering of determinants. By doing so, RCI aligns the training objective more closely with the intrinsic ranking nature of SCI. Extensive benchmarks across both plane-wave and Gaussian basis sets, including the molecules N2, CO, H2O, NH3, and C2, demonstrate the efficiency of RCI. Compared to previously reported classification baselines, RCI consistently accelerates convergence─reducing overall computational time by 23% to over 50% depending on the system and requiring only 55% of the determinant count in representative cases such as N2 and CO. Furthermore, RCI exhibits robust performance and reaches chemical accuracy on the highly challenging iron-sulfur cluster using only 12% of the full CI space. Notably, RCI outperforms recent regression-based SCI methods by delivering a more than 15% improvement in accuracy at comparable determinant counts. RCI also demonstrates higher efficiency than heat-bath CI on the strongly correlated chromium dimer, yielding a compact and accurate wave function. This pairwise learning-to-rank model provides a lightweight and modular plugin that can be seamlessly incorporated into other supervised learning frameworks.
The computation of electronic excited states and real-time quantum dynamics of many-fermion systems is among the most promising applications of near-term quantum computing. In this work, we generalize the reinforcement learning contracted quantum eigensolver (RL-CQE), previously developed for ground-state problems, to electronic excited states and real-time quantum dynamics, in which a deep Q-network agent adaptively selects the two-body operators at each iteration, yielding more compact ansätze and improved robustness with respect to critical hyperparameters. A key feature of the algorithm is a scalable state representation based on the ACSE residuals, whose dimension grows with the one-particle basis but remains independent of the number of targeted excited states. We also verify the equivalence of sign-free qubit operators in the excited-state setting, extending a result previously established for ground-state problems. Our RL-CQE for time evolution derives from a constant-scaling ansatz that represents the wave function with a fixed number of unitary transformations independent of simulation time ttt, enabled by the shared unitary structure of the purified ensemble treatment of excited states. Benchmarks on chemical systems demonstrate chemical accuracy with minimal operator counts across a range of bond lengths.