arXiv:2503.08918cs.LGhep-lat2025-03ICLR被引 12

利用临界尺度不变性,提升临界系统采样效率。

Multilevel Generative Samplers for Investigating Critical Phenomena

  • 基于多层蒙特卡洛与热浴算法,逐层生成高精度系统构型。
  • 在128x128伊辛模型中,有效样本量提升数个数量级。
  • 适合研究相变、临界现象的物理与计算科学家使用。

研究临界现象或相变在物理与化学中具有重要意义。蒙特卡洛(MC)模拟是数值分析系统宏观性质的关键工具,但常因关联长度发散——即重整化群理论中的临界尺度不变性(SIC)——而受阻。SIC使系统在任意尺度下行为一致,导致马尔可夫链蒙特卡洛(MCMC)出现临界慢化,且生成式采样器需不可行的大感受野。本文提出一种重整化启发的生成式临界采样器(RiGCS),专用于近临界系统,将SIC转化为优势而非障碍。RiGCS在多层蒙特卡洛(MLMC)与热浴(HB)算法基础上,从低分辨率到高分辨率逐层进行祖先采样,采用点独立的条件热浴采样。尽管在严格SIC下高效,但轻微的SIC破坏会导致重整化分布中出现长程与高阶相互作用,现有独立热浴采样无法捕捉。RiGCS通过引入生成模型替代部分条件热浴采样,以捕获这些残余相互作用,显著提升采样效率。实验表明,在128×128二维伊辛系统中,RiGCS的有效样本量比当前最优生成模型基线高出数个数量级。

原文摘要 · Abstract (English)

Investigating critical phenomena or phase transitions is of high interest in physics and chemistry, for which Monte Carlo (MC) simulations, a crucial tool for numerically analyzing macroscopic properties of given systems, are often hindered by an emerging divergence of correlation length -- known as scale invariance at criticality (SIC) in the renormalization group theory. SIC causes the system to behave the same at any length scale, from which many existing sampling methods suffer: long-range correlations cause critical slowing down in Markov chain Monte Carlo (MCMC), and require intractably large receptive fields for generative samplers. In this paper, we propose a Renormalization-informed Generative Critical Sampler (RiGCS) -- a novel sampler specialized for near-critical systems, where SIC is leveraged as an advantage rather than a nuisance. Specifically, RiGCS builds on MultiLevel Monte Carlo (MLMC) with Heat Bath (HB) algorithms, which perform ancestral sampling from low-resolution to high-resolution lattice configurations with site-wise-independent conditional HB sampling. Although MLMC-HB is highly efficient under exact SIC, it suffers from a low acceptance rate under slight SIC violation. Notably, SIC violation always occurs in finite-size systems, and may induce long-range and higher-order interactions in the renormalized distributions, which are not considered by independent HB samplers. RiGCS enhances MLMC-HB by replacing a part of the conditional HB sampler with generative models that capture those residual interactions and improve the sampling efficiency. Our experiments show that the effective sample size of RiGCS is a few orders of magnitude higher than state-of-the-art generative model baselines in sampling configurations for 128x128 two-dimensional Ising systems.

生成采样临界现象蒙特卡洛伊辛模型

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