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Enhanced Neural Quantum State via Annealed Gradient Descent

arXiv 2607.18865 ↗First posted 21 Jul 2026quant-ph cs.LG physics.chem-phcited by 0

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Abstract (arXiv)

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.

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References · 13

  1. 2015Optimizing Neural Networks with Kronecker-factored Approximate Curvaturecited by 776
  2. 2019Ab-Initio Solution of the Many-Electron Schr"odinger Equation with Deep Neural Networkscited by 195
  3. 2018Solving Statistical Mechanics Using Variational Autoregressive Networkscited by 99
  4. 2019Deep autoregressive models for the efficient variational simulation of many-body quantum systemscited by 64
  5. 2021Variational Neural Annealingcited by 45
  6. 2024A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctionscited by 24
  7. 2021Autoregressive neural-network wavefunctions for ab initio quantum chemistrycited by 21
  8. 2020Neural network wave functions and the sign problemcited by 20
  9. 2021Unbiased Monte Carlo Cluster Updates with Autoregressive Neural Networkscited by 17
  10. 2022Scalable neural quantum states architecture for quantum chemistrycited by 9
  11. 2023NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistrycited by 7
  12. 2022Understanding and eliminating spurious modes in variational Monte Carlo using collective variablescited by 1
1 more
  1. 2026A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum Statescited by 1

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