One More Time: Revisiting Neural Quantum States from a Reinforcement Learning Perspective
Authors: Juan Agustín Duque, Sergio García Heredia, Vinicius Hernandes, Eliška Greplová, Thomas Spriggs, Aaron Courville, Anna Dawid
Organizations: Mila Quebec AI Institute, Université de Montréal, Montréal, Canada · Applied Quantum Algorithms ⟨aQaL⟩, LIACS & LION, Leiden University, Leiden, Netherlands · QuTech and Kavli Institute of Nanoscience, Delft University of Technology, Delft, Netherlands · CIFAR AI Chair
Abstract
Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions. Among NQS parameterizations, autoregressive models are especially attractive because they enable exact, independent sampling from the Born distribution, avoiding the autocorrelation and mixing issues of Markov chain methods. Yet their optimization remains comparatively underexplored: Adam is a scalable method but ignores function space geometry, while stochastic reconfiguration is principled but costly and numerically fragile in large models. To address this gap, we show that variational energy minimization can be viewed as an advantage policy-gradient problem over the Born distribution, motivating trust-region optimization for NQS training. We introduce Proximal Wavefunction Optimization (PWO), a principled trust-region algorithm that clips probability-ratio changes in the amplitude channel and phase increments in the phase channel. PWO avoids explicit matrix inversion, reuses samples across multiple updates, and combines the scalability of first-order optimization with theoretical guarantees. Across Ising and frustrated J1-J2 one- and two-dimensional spin systems, PWO improves stability and wall-clock convergence over Adam, minSR, and SPRING. Finally, we fine-tune a 1.5B-parameter RWKV-7 model, demonstrating NQS optimization at a scale over three orders of magnitude beyond prior work.
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 J1-J2 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.
Neural-network quantum states have emerged as a powerful variational framework for quantum many-body systems, with recent progress often driven by massively parallel architectures such as transformers. Recurrent neural network quantum states, however, are frequently regarded as intrinsically sequential and therefore less scalable. Here we revisit this view by showing that modern recurrent architectures can support fast, accurate, and computationally accessible neural quantum state simulations. Using autoregressive recurrent wave functions together with recent advances in parallelizable recurrence, we develop variational ansätze, called parallel scan recurrent neural quantum states (PSR-NQS), which can be trained efficiently within variational Monte Carlo in one and two spatial dimensions. We demonstrate accurate benchmark results and show that, with iterative retraining, our approach reaches two-dimensional spin lattices as large as 52×52 while remaining in agreement with available quantum Monte Carlo data. Our results establish recurrent architectures as a practical and promising route toward scalable neural quantum state simulations with modest computational resources.
Ejaaz Merali, Mohamed Hibat-Allah, Mohammad Kohandel +2
Neural Quantum States (NQS) are a remarkably expressive class of variational ansätze for quantum many-body wavefunctions, yet little is understood about their internal mechanisms: trained on variational objectives alone, how do NQS accurately capture physical observables that they have never been explicitly optimized for? In this work, we present a systematic approach to analyze the internal activations of NQS using sparse autoencoders. We extract features from the residual stream and demonstrate that these features strongly correlate with physical observables such as order parameters, staggered magnetization, and half-chain correlators, across both ground state representation and real-time dynamics. Remarkably, the discovery of these features is entirely unsupervised, with no physical labels provided. We further establish that such features causally affect the corresponding observables predicted by NQS, by showing that targeted, post-training intervention on a \textit{single} feature smoothly and monotonically steers the corresponding observable, while leaving the variational energy nearly unchanged. These results demonstrate that NQS are not merely functional approximators, but encode rich, interpretable internal representations of physical information. Our approach provides both a diagnostic and an intervention tool for NQS, and serves as a foundation for using mechanistic interpretability towards more reliable, transparent NQS.