Gradient-estimator design overcomes trainability barriers in neural-network-based variational optimization

Abstract:Neural networks provide expressive representations for scientific computing. However, even sufficiently expressive networks can suffer training failure in weak-gradient regimes, limiting their practical use in quantum many-body physics and ab initio quantum chemistry. Here we derive an unbiased direct gradient estimator and introduce the adaptive minimum-variance phase (AMVP) estimator for neural-network variational optimization. By improving the signal-to-noise ratio of weak gradients, these methods enable reliable scientific calculations where training previously failed, while substantially reducing computational cost. The framework enables compact networks to outperform larger and fine-tuned default standard-estimator models with over an order of magnitude less GPU time on correlated flux models, and ultimately exceed the density matrix renormalization group (DMRG) accuracy. It further achieves chemical accuracy in N$_2$ bond breaking and, for the first time, in heavy-element I$_2$ with explicit spin-orbit coupling. These results demonstrate that gradient-estimator design expands the capabilities of neural-network variational methods for accurate scientific computing.

10 pages, 4 figures; partially supersedes arXiv:2606.13912

Disordered Systems and Neural Networks (cond-mat.dis-nn); Strongly Correlated Electrons (cond-mat.str-el); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

arXiv:2609.22342 [cond-mat.dis-nn]

(or arXiv:2609.22342v1 [cond-mat.dis-nn] for this version)

https://doi.org/10.48550/arXiv.2609.22342 arXiv-issued DOI via DataCite (pending registration)