Towards Interpretability of Neural Quantum States

Abstract

Neural quantum states (NQS) have emerged as a powerful variational ansatz for representing quantum many-body wave functions. Their internal mechanisms, however, remain poorly understood. We investigate the role of correlations for NQS-like quantum state representation by employing a correlation-based interpretable neural network architecture and then proving our observations using Boolean function theory. The correlator neural network demonstrates that, even for simple product states, up to all system-size correlation orders in the chosen computational basis are required to represent a quantum state faithfully. We explain these observations using Fourier expansion, which reveals the correlator basis as the effective basis of the internal NQS structure, the resulting necessity for high-order correlations that is supported by an entanglement bound that scales with the correlation order, consequences of linear dependencies in constrained Hilbert spaces for correlation requirements, and connections between spin basis rotations and the correlator basis. Furthermore, we analyze how neural networks achieve high correlation orders by increasing the magnitude of the network weights, which can be compensated by increasing the network depth. Lastly, we discuss how activation functions, network architectures, and choice of reference basis influence correlation requirements. Our results provide new insights and a better understanding of the internal structure and requirements of NQS, enabling a more systematic use of NQS in future research.