arXiv:2509.23043cs.LGcond-mat.stat-mech2025-09被引 3

用Transformer生成全局自旋构型,加速蒙特卡洛采样与优化

IsingFormer: Augmenting Parallel Tempering With Learned Proposals

  • 训练Transformer从平衡样本中学习生成完整自旋构型
  • 单次引入生成样本使系统平衡时间缩短数千倍,3D自旋玻璃能量更低
  • 可跨不同素数实例泛化,适用于整数分解等硬问题

马尔可夫链蒙特卡洛(MCMC)在统计物理和组合优化中至关重要,但在临界点或粗糙势能面上混合缓慢。并行退火(PT)通过温度间副本交换提升混合效率,但每个副本仍依赖缓慢的局部更新。我们提出IsingFormer,一种在平衡样本上训练的Transformer,可生成接近目标分布的完整自旋构型。这些不相关的样本作为全局移动提案,用于PT中的梅特罗波利斯步骤,替代传统的单自旋翻转。在二维伊辛模型(采样)上,IsingFormer重现磁化率和自由能曲线,并泛化至未见温度,包括临界区域。仅注入一个生成样本即可显著缩短平衡时间,相当于替代数千次局部更新。在三维自旋玻璃(优化)中,结合IsingFormer的PT可找到显著更低能量状态,证明全局移动在粗糙景观中加速搜索的有效性。最后,将整数分解编码为伊辛问题,训练于有限素数对的IsingFormer成功泛化至未见素数对,提升成功率超过训练分布。由于分解是典型难题,这种跨实例泛化能力表明,学习全局提案可超越单个问题,面向整个实例族。IsingFormer表明,通过捕捉全局结构的神经提案,可系统性加速蒙特卡洛方法,实现更快采样与更强优化性能。

原文摘要 · Abstract (English)

Markov Chain Monte Carlo (MCMC) underlies both statistical physics and combinatorial optimization, but mixes slowly near critical points and in rough landscapes. Parallel Tempering (PT) improves mixing by swapping replicas across temperatures, yet each replica still relies on slow local updates to change its configuration. We introduce IsingFormer, a Transformer trained on equilibrium samples that can generate entire spin configurations resembling those from the target distribution. These uncorrelated samples are used as proposals for global moves within a Metropolis step in PT, complementing the usual single-spin flips. On 2D Ising models (sampling), IsingFormer reproduces magnetization and free-energy curves and generalizes to unseen temperatures, including the critical region. Injecting even a single proposal sharply reduces equilibration time, replacing thousands of local updates. On 3D spin glasses (optimization), PT enhanced with IsingFormer finds substantially lower-energy states, demonstrating how global moves accelerate search in rugged landscapes. Finally, applied to integer factorization encoded as Ising problems, IsingFormer trained on a limited set of semiprimes transfers successfully to unseen semiprimes, boosting success rates beyond the training distribution. Since factorization is a canonical hard benchmark, this ability to generalize across instances highlights the potential of learning proposals that move beyond single problems to entire families of instances. The IsingFormer demonstrates that Monte Carlo methods can be systematically accelerated by neural proposals that capture global structure, yielding faster sampling and stronger performance in combinatorial optimization.

蒙特卡洛生成模型优化泛化

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