Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization

Title:Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization

Abstract:Variational Monte Carlo (VMC) is a central algorithm in electronic structure theory and has gained renewed importance through modern neural-network ansätze such as FermiNet. At its core, VMC seeks ground states by minimizing the Rayleigh quotient by stochastic optimization. In this work, we show that the resulting stochastic optimization problem is intrinsically governed by the nodal geometry of the underlying wave function. More precisely, we establish that properties of the nodal set determine the integrability of the local energy and gradient estimators that drive VMC. For broad and practically relevant ansatz classes, including Slater-Jastrow wave functions with variable-exponent Slater-type orbitals, we prove that these estimators are generically heavy-tailed and fail to admit higher moments. At the same time, for general analytic ansätze, we prove weak moment bounds for the relevant estimators and identify precise low-moment regimes, showing how generic and degenerate nodal structures lead to different integrability thresholds. Building on this analysis, we introduce a new robust variant of VMC $\unicode{x2013}$ coined PS-Clip-VMC $\unicode{x2013}$ which is based on clipping both the local energies and the per-sample gradients. We prove that PS-Clip-VMC converges both in expectation and with high probability in the weak moment regime of VMC. The robustness of our method is confirmed experimentally by training FermiNet on atoms with up to 18 electrons.

Machine Learning (cs.LG)

arXiv:2606.26009 [cs.LG]

(or arXiv:2606.26009v2 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2606.26009 Focus to learn more arXiv-issued DOI via DataCite

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