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.
Abstract
Neural quantum states (NQS) offer highly expressive variational wavefunctions, but their optimization is frequently bottlenecked by redundant parameters and poorly conditioned landscapes. We demonstrate that embedding Hamiltonian symmetries directly into the variational parameterization geometrically regularizes this learning problem. For Boltzmann-family NQS, we enforce symmetries by tying local Pauli-$Z$ generators along physical geometric orbits, analytically collapsing the trainable coefficient space prior to optimization. To quantify the resulting optimization geometry, we introduce a geometric metric built on the Jacobian and Hessian of the optimization landscape. This framework evaluates the fraction of the physically accessible state space that corresponds to high-quality, low-energy solutions. Evaluating our approach on transverse-field Ising (TFIM) and XXZ spin chains shows that symmetry compilation excises the vast majority of parameters while maintaining ground-state accuracy within the resolution of the reported benchmarks. In large TFIM systems, strong spatial constraints compress thousands of parameters down to tens, delivering substantial runtime accelerations. Our geometric diagnostics indicate that symmetry produces a more favorable target-aware geometry by concentrating the reachable state space around low-energy solutions while retaining broad target basins. Together, our 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.
This work examines when structured long-range connectivity provides a useful resource, focusing on sparse power-of-two (PWR2) coupling graphs, and identifies circuit geometry and qubit reconfigurability as task-dependent resources for variational algorithms.
Helene M. Losl, Aydin Deger, Andrew J. Daley· 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
Neural quantum states offer expressive representations of quantum many-body wave functions, yet their practical accuracy can be limited by stochastic optimization rather than representational capacity. Here we identify a finite-sample instability, termed subspace trapping, in which physically important configurations become strongly underestimated, remain absent from successive sampling batches and receive insufficient gradient feedback. This self-reinforcing loss of sampled support can confine optimization to an effective subspace and produce apparently stationary states above the true ground state energy. To address this problem, we introduce annealed gradient descent (AGD), a sampling-aware update with annealing factor that temporarily increases the relative contribution of sampled low-probability configurations while limiting the dominance of high-probability ones. We establish the connection between finite-sample support loss and effective subspace optimization, and then evaluate the method across molecular systems, one and two-dimensional $J_1$-$J_2$ models. Annealed gradient descent suppresses metastable trapping, preserves physically relevant configurations and enables compact neural quantum states to attain chemical accuracy and competitive state-of-the-art performance. These results establish AGD as a lightweight complement to expressive neural architectures, improved sampling strategies for scalable quantum many-body optimization.
Shiwei Zhou, Yiming Huang, Xiao Yuan et al.· 0 citations
Neural Quantum States (NQS) provide a powerful neural network-based variational framework for representing many-body wave functions and solving for ground states. Recurrent Neural Networks (RNNs) are particularly promising owing to their relatively low computational cost and their autoregressive property, which enables perfect sampling. Recently, RNNs have been reported to be unstable under curvature-based optimizers such as the minimum-step stochastic reconfiguration (minSR) method. In this paper, we address this perceived limitation and show that minSR can be stabilized through simple regularization techniques, enabling robust training of RNN-based NQS with only a few samples. Our approach outperforms the Adam optimizer on the one-dimensional transverse-field Ising model and the one-dimensional cluster state, and provides competitive results on the two-dimensional Heisenberg and $J_1-J_2$ models. This work offers a promising pathway for using modern optimization techniques with autoregressive NQS to address open questions in quantum simulation.
Adi Attar, A. M. Aboussalah, Mohamed Hibat-Allah· 0 citations
Parametrized quantum circuits (PQCs) form the computational backbone of variational quantum algorithms, yet their practical utility is increasingly constrained by optimisation failures as circuit depth grows. Gradient signals decay rapidly under standard random initialisation, and existing structured approaches abandon inter-layer coordination the moment independent optimisation begins. In this work, we introduce a depthconditioned parameterisation that preserves this coordination throughout training by generating all circuit parameters from a low-dimensional Fourier model over normalised depth, anchored by a task-adapted shallow-circuit prior and augmented with perlayer residuals that retain full expressivity. Gradient information from all layers is aggregated into a compact set of shared weights, providing a principled mechanism for sustaining training signals at depth. Numerically, the proposed method achieves reliable convergence in regimes where all baseline strategies fail or succeed only sporadically, reducing final validation error twoto ten-fold and reaching convergence thresholds up to 2.6 times faster, with $\mathcal{O}\left(d_{\theta}\right)$ overhead independent of circuit depth.
Thi Thuy Nga Nguyen, John Le, T. Vu et al.· 2026 IEEE International Conf...· 0 citations
Sample-based Quantum Diagonalization (SQD), an extension of Quantum Selected Configuration Interaction (QSCI), has emerged as a promising hybrid quantum-classical paradigm for computing molecular ground state energies. By leveraging quantum sampling instead of variational optimization, QSCI avoids barren plateaus and enables direct reconstruction of correlated electronic wavefunctions. However, existing configuration recovery techniques primarily enforce symmetry constraints without guaranteeing optimal selection of the most physically relevant configurations, often leading to unnecessarily large subspaces and increased classical diagonalization costs. In this work, we introduce a machine-learned compact subspace generation protocol based on Restricted Boltzmann Machines (RBMs), termed QSCI-RBM, and integrate it within the Density Matrix Embedding Theory (DMET) framework. The RBM is trained on quantum-sampled configurations to learn the underlying probability distribution of dominant determinants, enabling the targeted generation of high-probability configurations. We apply this framework to the simulation of a protein-ligand complex involving the inhibitor Carmofur bound to the SARS-CoV-2 main protease ($M^{\text{pro}}$). Our results demonstrate that DMET-QSCI-RBM achieves energies within the chemical accuracy threshold by accessing only approximately 4% of the configuration subspace. In contrast, standard DMET-SQD simulations failed to reach chemical accuracy while accessing up to 20% of the subspace, even as the chemical potential itself nearly converged. These findings highlight that RBM-assisted configuration generation produces significantly more compact subspaces while preserving physical accuracy, thereby reducing classical computational overhead and enabling the scalable quantum embedding simulation of complex biological systems.
A. Patra, V. AnuragK.S., Ruchika Bhat et al.· 2 citations
