We present a comprehensive benchmarking dataset and empirical scaling law analysis for neural network wavefunctions by matching them to a wide spectrum of famous many body target wavefunctions. The dataset, WF-Bench, spans multiple distinct regimes of strongly correlated quantum matter, including topological states, Wigner crystals, and superconducting wavefunctions, providing a diverse and challenging test bed for neural network wavefunction expressivity. We introduce a systematic and reproducible benchmarking protocol for target wavefunction matching, enabling consistent performance evaluation across different neural network wavefunction architectures. By using wavefunction fidelity as the uniform metric, we discover empirical scaling laws that characterize how representability depends on system size and key model parameters, including number of determinant and model depth. By applying our benchmark protocol on Psiformer and Ferminet, we show that WF-Bench establishes a unified dataset driven framework for evaluating and comparing neural network wavefunctions and for guiding the design of future architectures.
We present a comprehensive benchmarking dataset and empirical scaling law analysis for neural network wavefunctions by matching them to a wide spectrum of famous many body target wavefunctions. The dataset, WF-Bench, spans multiple distinct regimes of strongly correlated quantum matter, including topological states, Wigner crystals, and superconducting wavefunctions, providing a diverse and challenging test bed for neural network wavefunction expressivity. We introduce a systematic and reproducible benchmarking protocol for target wavefunction matching, enabling consistent performance evaluation across different neural network wavefunction architectures. By using wavefunction fidelity as the uniform metric, we discover empirical scaling laws that characterize how representability depends on system size and key model parameters, including number of determinant and model depth. By applying our benchmark protocol on Psiformer and Ferminet, we show that WF-Bench establishes a unified dataset driven framework for evaluating and comparing neural network wavefunctions and for guiding the design of future architectures.
Quantum Neural Networks (QNNs) have achieved initial success in various tasks by integrating quantum computing and neural networks. However, growing concerns about their reliability and robustness highlight the need for systematic testing. Unfortunately, current testing methods for QNNs remain underdeveloped, with limited practical utility and insufficient empirical evaluation. As an initial effort, we design a set of superposition-targeted coverage criteria to evaluate QNN state exploration embedded in test suites. To characterize the effectiveness, scalability, and robustness of the criteria, we conduct a comprehensive empirical study using benchmark datasets and QNN architectures. We first evaluate their sensitivity to input diversity under multiple data settings, and analyze their correlation with the number of injected faults. We then assess their scalability to increasing circuit scales. The robustness is further studied under practical quantum constraints including insufficient measurement and quantum noise. The results demonstrate the effectiveness of quantifying test adequacy and the potential applicability to larger-scale circuits and realistic quantum execution, while also revealing some limitations. Finally, we provide insights and recommendations for future QNN testing.
Scaling laws, the power-law relations between loss, architecture size, and compute observed in modern neural networks, offer a quantitative way to characterize the complexity of a learning problem, with the exponent governing the decay of the loss reflecting how rapidly additional resources translate into improved accuracy, and thus how hard the target is to learn. Whether an analogous framework can characterize the complexity of physical problems remains open. We address this question for Neural-Network Quantum States, a leading variational approach for strongly correlated quantum many-body systems. Using transformer wave functions to approximate ground states of the J1-J2 Heisenberg model on triangular and square lattices with up to 20×20 sites, we find that the V-score, a measure of accuracy of a variational state, decays as a power law in training compute. Under an appropriate rescaling of compute, results for different system sizes collapse onto a single curve, analogous to scaling collapse in critical phenomena. The resulting power law is, to a good approximation, independent of the number of sites, showing that the transformer Ansatz is size-consistent for the systems considered. The exponent decreases systematically with frustration, identifying it as a quantitative measure of representational difficulty of the ground state and establishing scaling laws as a general framework for benchmarking variational ansätze.
Hybrid quantum neural networks are increasingly explored for classification, yet it remains unclear how their performance and quantum behavior scale with circuit depth and qubit count. We present a controlled scaling study of hybrid quantum-classical classifiers along two axes: (1) increasing the number of quantum layers L at fixed qubits Q, and (2) increasing the number of qubits Q at fixed depth L. Across multiple datasets, we evaluate predictive performance using Accuracy, PR-AUC, Precision, Recall, and F1, and track quantum-specific metrics (QCE, EEE, QGN) to characterize how quantum properties evolve under scaling. Our results summarize scaling trends, saturation regimes, and dataset-dependent sensitivity, and further analyze how quantum metrics relate to predictive performance. This study provides practical guidance for selecting (Q,L) in hybrid QNN classifiers and establishes a consistent evaluation protocol for scaling analysis.
Quantum Neural Networks (QNNs) offer a promising framework for integrating quantum computing principles into machine learning, yet their practical capabilities and limitations remain insufficiently studied. In this work, we systematically investigate the trainability and approximation properties of QNNs by benchmarking diverse circuit architectures and encoding strategies across synthetic and real-world datasets. We analyze several ansätze, including Hamming, binary, exponential, ternary, turnpike and Golomb, by evaluating their ability to learn synthetic data modeled as random finite Fourier series. To assess real-world applicability, we further evaluate QNNs on two time-series classification tasks: a Fischertechnik pneumatic leak detection dataset and the publicly available NASA bearing fault dataset. Our experiments show that while broader frequency spectra can theoretically enhance expressivity, practical trainability is strongly influenced by architectural factors such as qubit count and circuit depth. Notably, we find that QNNs perform best when the frequency spectrum is tailored to the target function's complexity but remains as compact as possible. Moreover, architectures with identical frequency spectra can differ in trainability, with configurations using more qubits and fewer layers generally performing better, except in the single-layer case. These findings provide guidelines for selecting QNN ansätze and offer new insights into the interplay between expressivity and trainability in quantum machine learning.
Abstract Quantum Neural Networks (QNNs) offer a promising framework for integrating quantum computing principles into machine learning, yet their practical capabilities and limitations remain insufficiently studied. In this work, we systematically investigate the trainability and approximation properties of QNNs by benchmarking diverse circuit architectures and encoding strategies across synthetic and real-world datasets.We analyze several ansätze, including Hamming, binary, exponential, ternary, turnpike and Golomb, by evaluating their ability to learn synthetic data modeled as random finite Fourier series. To assess real-world applicability, we further evaluate QNNs on two time-series classification tasks: a Fischertechnik pneumatic leak detection dataset and the publicly available NASA bearing fault dataset.Our experiments show that while broader frequency spectra can theoretically enhance expressivity, practical trainability is strongly influenced by architectural factors such as qubit count and circuit depth. Notably, we find that QNNs perform best when the frequency spectrum is tailored to the target function’s complexity but remains as compact as possible. Moreover, architectures with identical frequency spectra can differ in trainability, with configurations using more qubits and fewer layers generally performing better, except in the single-layer case.These findings provide guidelines for selecting QNN ansätze and offer new insights into the interplay between expressivity and trainability in quantum machine learning.
Solving the intricate quantum behavior of interacting particles is key to unlocking the mysteries of condensed matter, but capturing their complex correlations across different scales remains a monumental challenge. We introduce a neural network framework that overcomes this barrier by modeling the full quantum wavefunction of a system, including electrons, nuclei and muons, directly capturing the full quantum effects beyond the Born-Oppenheimer approximation. The neural network approximates joint wavefunction of different interacting particles with a rigorous handling of permutation invariance, enabling simultaneous treatment of nuclear quantum effects and electron-nucleus-muon couplings without explicit excited states. Validated on molecular systems, this approach offers a computationally feasible way to model full quantum phenomena in complex many-body systems, establishing a direct connection between fundamental particle properties and emergent material behavior.