This work presents a comparative structural analysis of major ansatz paradigms from the perspective of constrained variational manifold engineering and examines how each construction strategy encodes physical symmetries, balances expressibility and trainability, scales in parameter and measurement complexity, and responds to noise and hardware-induced constraints.
The numerical simulations demonstrate the potential of QEVO to design drug-like molecules with anticancer properties, operating in combinatorial spaces composed of up to up to [Formula: see text] solutions, while employing a shallow quantum circuit that requires only a modest number of qubits.
F. Calcagno, Delmar G. A. Cabral, Ivan Rivalta et al.· Proceedings of the National...· 0 citations
Neural quantum states provide flexible variational representations of quantum many-body wave functions by combining neural-network parametrizations with Monte Carlo sampling. In this perspective, we review recent advances in their application to condensed-matter systems, focusing on frustrated quantum magnets, interacting lattice fermions, and non-equilibrium dynamics. We discuss the architectures, symmetry constraints, optimization methods, and sampling strategies underlying state-of-the-art calculations, and summarize practical guidelines for reliable simulations. We also examine the principal remaining challenges, including learning non-trivial sign and phase structures, controlling variational bias, enforcing physical symmetries, scaling optimization to large networks, and achieving stable real-time evolution. Finally, we outline promising directions in which neural quantum states may extend the reach of classical simulations of strongly correlated quantum matter.
J. Rigo, B. J. Wurst, R. Nutakki et al.· 0 citations
The variational quantum Eigensolver (VQE) provides a scalable route to molecular ground-state energies on near-term quantum hardware, but its accuracy degrades rapidly as system size grows because hardware-efficient ansätze cannot span the full correlation subspace. We introduce a physics-informed ridge regression correction that is trained on the difference between VQE and Hartree–Fock (HF) energies and applied as a postprocessing step requiring no additional quantum resources. The feature set─the VQE–HF energy gap ΔE, its square ΔE2, the active-space qubit count, the number of active electrons, and two cross-term interactions─captures the dominant drivers of ansatz error in a low-dimensional, interpretable form. The model is benchmarked on H2, H2O, NH3, CH4, C2H6, and CH3OH using the STO-3G basis set and a state vector VQE simulator using a two-layer Ry-CNOT hardware-efficient ansatz. To assess cross-molecule generalizability, the corrected framework is further tested on CO2, N2, and HCN under both untrained and trained conditions. Absolute energy errors fall from a range of 0.02–0.79 Ha (raw VQE) to 0.0007–0.094 Ha after correction, corresponding to improvement factors of 3× to 640× relative to CASCI reference values. Zero-shot generalization tests yield factors of 9–58×, and including molecules in training improves results by a further order of magnitude in several cases. The three extended molecules exhibit improvement factors of 4–6× in untrained settings and 5–6× after training, providing preliminary evidence of transferability across chemically distinct systems. These findings suggest that the VQE–HF energy gap encodes physically transferable information about correlation-energy saturation, and that even the smallest training set can produce practically useful corrections for near-term quantum chemistry.
The results indicate that symmetry compilation concentrates the expressive power of NQS on states relevant to the target problem, thereby reducing model size and training cost without sacrificing accuracy.
Turbasu Chatterjee, M. Sajjan, Songbo Xie et al.· 0 citations
We benchmark eight classical optimizers for exact-statevector VQE calculations on a controlled hierarchy of frustrated spin models, ranging from a diagonal Ising glass to transverse-field Ising and anisotropic Heisenberg models. The benchmark includes local, stochastic-gradient, evolutionary, covariance-adaptation, and swarm-based optimization methods under matched function-evaluation budgets. To understand their performance beyond final energies, we characterize the underlying Hamiltonian--ansatz landscapes in terms of local minima, gradients, curvature, and ground-state reachability. We use simple variational circuits, from an $R_y$ product-state ansatz for the diagonal model to shallow $R_y$--CNOT hardware-efficient circuits for the noncommuting models, and study how increasing circuit depth changes their expressivity, reachability, and optimization geometry. We find that optimizer performance changes substantially across the model hierarchy and is closely connected to landscape structure, while the variational gap represents a separate source of error. These results show how classical optimization, variational expressivity, and landscape geometry jointly determine VQE performance for frustrated spin models.
V. Novák, Ivan Zelinka, Swagatam Das et al.· 0 citations
Hamiltonian truncation offers a nonperturbative route to quantum field theory, yet its accuracy is limited by the rapid expansion of the truncated Hilbert space, which drives up computational cost. We tackle this bottleneck with a hybrid strategy that pairs classical and quantum algorithms: 1) we develop an efficient basis-generation scheme built on integer partitions; 2) we speed up the construction of the sparse Hamiltonian matrix using symmetry-aware algorithms; and 3) we explore quantum Krylov diagonalization as a route to the low-lying spectrum. Benchmarking against the free massive scalar and $\phi^4$ theories in two spacetime dimensions, we achieve substantial gains in the computational efficiency of Hamiltonian truncation and chart a path toward future quantum implementations.
R. Houtz, M. Knipfer, K. Matchev et al.· 0 citations
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