用流匹配生成初始构型,加速蒙特卡洛模拟的收敛。
Efficient identification of critical regions via Flow Matching-based Monte Carlo initialization
- 用流匹配模型训练小系统数据,生成跨温度和尺度的物理合理初始态。
- 生成的初始态可显著减少大尺度蒙特卡洛模拟的平衡耗时。
- 适合需要反复模拟不同温度与系统尺寸的多体系统研究者。
马尔可夫链蒙特卡洛(MCMC)是研究多体系统的重要工具,但在温度变化或接近相变区域时,其平衡过程极为耗时。本文提出一种基于流匹配(Flow Matching, FM)的初始化框架,不替代传统平衡蒙特卡洛,而是作为下游模拟的高效起始状态。采用U-Net架构,在二维XY模型的小系统配置上训练,再推广至未知温度与更大晶格尺寸。生成的构型保持了正确的物理趋势,具备良好的局部统计结构,适合作为后续蒙特卡洛优化的热启动。尽管基于回归的$L_2$损失限制了对涨落敏感量(如磁化率、自旋刚度)的精度,但整体能有效支撑可复用的混合式FM-MCMC工作流。一次训练成本可分摊到多种温度与系统尺寸,大幅降低大规模模拟的初始化负担。结果表明,该方法能高效探索多体系统的相变区域。
原文摘要 · Abstract (English)
Markov chain Monte Carlo (MCMC) is a standard tool for studying many-body systems, but its practical cost can become substantial, especially when simulations must be repeated across temperatures and lattice sizes or near transition regions where equilibration becomes increasingly difficult. In this work, we introduce a Flow Matching (FM) framework. It is not a standalone replacement for equilibrium Monte Carlo. Instead, we present it as a scalable, physically informed initializer for downstream MCMC simulations. We use a U-Net architecture. The FM model is trained on small-system configurations of the 2D XY model and then deployed across unseen temperatures and larger lattice sizes. FM-generated configurations preserve the correct qualitative physical trends across temperature and system size. This makes them suitable warm-start states for subsequent Monte Carlo refinement. Observables computed from FM-generated samples primarily serve as diagnostics of initializer quality, not as precision equilibrium estimates. The regression-based $L_2$ objective suppresses variance and limits the accuracy of fluctuation-sensitive observables. Examples include susceptibility and spin stiffness. Still, the model captures sufficient local statistical structure to yield physically aligned initial states across a broad range of conditions. These results support a reusable hybrid FM--MCMC workflow. The one-time FM training cost can be amortized across temperatures and lattice sizes. The generated warm-start configurations then reduce the burden of initializing large-scale Monte Carlo simulations. Our findings show that Flow Matching can support efficient exploration of transition regions in many-body systems by providing reusable warm-start configurations for downstream Monte Carlo simulations.
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