Generative Circuit Design for Quantum-Selected Configuration Interaction

• URL: http://arxiv.org/abs/2604.09756v1
• Date: Fri, 10 Apr 2026 16:00:40 GMT
• Title: Generative Circuit Design for Quantum-Selected Configuration Interaction
• Abstract summary: Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices.<n>We present a Generative Quantum Eigensolver (GQE)-based framework that optimized ansatz structures using a Transformer policy trained on the QSCI subspace energy.<n>We found that the optimized circuits reach chemical precision with substantially lower gate counts than time-evolved circuits.
• Score: 1.398808065615575
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a quantum-prepared state, and the Hamiltonian is then diagonalized in the sampled subspace. To create a high-quality subspace under hardware constraints, the design of the state-preparation circuit is crucial. Here, we present a Generative Quantum Eigensolver (GQE)-based framework that optimizes ansatz structures using a Transformer policy trained on the QSCI subspace energy. We validate the framework on N2 in active spaces of up to 32 qubits. We found that the optimized circuits reach chemical precision with substantially lower gate counts than time-evolved circuits. Quantitatively, this corresponds to an average reduction of 98% in the required two-qubit gate count relative to the single-step first-order Trotterized approximation and 83% relative to the qDRIFT approximation. Furthermore, the resulting wavefunctions are competitive with heat-bath configuration interaction (HCI) in terms of compactness. In stretched-bond, strongly correlated regimes, they achieve chemical precision with subspaces that are 50% smaller than those required by HCI.

Related papers

• Transformer refined quantum sampling for strongly correlated electronic structure [28.783585072184867]
  QiankunNet-QSCI is a hybrid quantum-classical framework for system simulation.<n>USCI ansatz is proposed to identify the most chemically significant electronic configurations on the Zuchongzhi 3.1 quantum processor.<n>Transformer model QiankunNet learns from sparse yet critical quantum data to infer and reconstruct the complete electronic wavefunction.
  arXiv  Detail & Related papers  (2026-05-23T15:00:59Z)
• Excited-State Quantum Chemistry on Qumode-Based Processors via Variational Quantum Deflation [0.0]
  Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations.<n>We introduce the qumode-based variational quantum deflation framework (QumVQD) for finding both electronic and vibrational excited state energies.
  arXiv  Detail & Related papers  (2026-04-15T04:24:32Z)
• Towards Compact Wavefunctions from Quantum-Selected Configuration Interaction [0.0]
  We present an algorithm that leverages Hamiltonian time evolution in Quantum-Selected Configuration Interaction (QSCI)<n>We assess the resulting wavefunctions for compactness, a point on which QSCI has previously been criticised.<n>This result is achieved with a configuration sampling scheme that uses the experimental orbital occupancies of a time-evolved quantum state to predict likely single and double excitations.
  arXiv  Detail & Related papers  (2025-09-02T17:27:12Z)
• Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer [0.0]
  Hamiltonian simulation-based QSCI (HSB-QSCI) is an approach for quantum chemical calculations using current quantum computers.<n>We provide numerical simulations for the lowest spin-singlet and triplet states of oligoacenes (benzene, naphthalene, and anthracene), phenylene-1,4-dinitrene, and hexa-1,2,3,4,5-pentaene.<n>HSB-QSCI captures more than 99.18% of the correlation energies in the active space by considering about 1% of all the Slater determinants in 36 qubit systems.
  arXiv  Detail & Related papers  (2024-12-10T06:16:26Z)
• Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions [36.94429692322632]
  We propose a variational strategy based on symmetry-preserving cost functions to iteratively construct a reduced subspace for extraction of low-lying energy states.<n>As a proof of concept, we test the proposed algorithms on H4 chain and ring, targeting both the ground-state energy and the charge gap.
  arXiv  Detail & Related papers  (2024-11-25T20:33:47Z)
• Extending Quantum Perceptrons: Rydberg Devices, Multi-Class Classification, and Error Tolerance [67.77677387243135]
  Quantum Neuromorphic Computing (QNC) merges quantum computation with neural computation to create scalable, noise-resilient algorithms for quantum machine learning (QML) At the core of QNC is the quantum perceptron (QP), which leverages the analog dynamics of interacting qubits to enable universal quantum computation.
  arXiv  Detail & Related papers  (2024-11-13T23:56:20Z)
• Non-unitary Coupled Cluster Enabled by Mid-circuit Measurements on Quantum Computers [37.69303106863453]
  We propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers. Our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28% and 57% on average.
  arXiv  Detail & Related papers  (2024-06-17T14:10:10Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Iterative Qubit Coupled Cluster using only Clifford circuits [36.136619420474766]
  An ideal state preparation protocol can be characterized by being easily generated classically. We propose a method that meets these requirements by introducing a variant of the iterative qubit coupled cluster (iQCC) We demonstrate the algorithm's correctness in ground-state simulations and extend our study to complex systems like the titanium-based compound Ti(C5H5)(CH3)3 with a (20, 20) active space.
  arXiv  Detail & Related papers  (2022-11-18T20:31:10Z)
• Realization of arbitrary doubly-controlled quantum phase gates [62.997667081978825]
  We introduce a high-fidelity gate set inspired by a proposal for near-term quantum advantage in optimization problems. By orchestrating coherent, multi-level control over three transmon qutrits, we synthesize a family of deterministic, continuous-angle quantum phase gates acting in the natural three-qubit computational basis.
  arXiv  Detail & Related papers  (2021-08-03T17:49:09Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.