揭示变分蒙特卡洛的不稳定根源,提出抗重尾干扰的新算法。
Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization

- 基于波函数节点几何分析,发现梯度估计具重尾特性
- 证明传统方法在高阶矩缺失时收敛性失效,新算法在弱矩条件下仍有效
- 适用于神经网络波函数,尤其适合含18电子原子的精确计算
变分蒙特卡洛(VMC)是电子结构理论的核心算法,近年来因FermiNet等神经网络波函数而焕发新生。其本质是通过随机优化最小化瑞利商以寻找基态。本文揭示,该优化问题本质上受波函数节点结构支配:节点性质决定了局部能量与梯度估计量的可积性。对于广泛且实用的波函数类(如含变指数斯莱特轨道的斜拉-贾斯特罗形式),我们证明这些估计量通常具有重尾分布,且不满足高阶矩条件。同时,针对一般解析波函数,我们建立了弱矩界限,并确定了不同节点结构导致的可积性阈值差异。基于此,我们提出一种新算法PS-Clip-VMC,通过裁剪局部能量和每样本梯度实现鲁棒性。理论上证明其在弱矩区域下期望收敛与高概率收敛。实验验证了该方法在训练含最多18个电子的原子系统中的有效性。
原文摘要 · Abstract (English)
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.
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