arXiv:2501.06108cond-mat.dis-nncond-mat.stat-mech2025-01被引 11

用神经网络从数据中高效推断高阶相互作用,提升对复杂系统建模精度。

Inferring Higher-Order Couplings with Neural Networks

  • 将受限玻尔兹曼机映射为广义庞茨模型,系统提取任意阶相互作用
  • 在合成数据上准确恢复二阶与三阶相互作用,蛋白质序列建模更精准
  • 计算高效且可解释,适合生物、神经科学等高维分类数据研究

最大熵方法源于统计物理中的逆伊辛/庞茨问题,广泛用于建模生物信息学和神经科学中复杂系统的成对交互。尽管成功,这类方法常无法捕捉对集体行为至关重要的高阶相互作用。相比之下,现代机器学习虽能建模高阶交互,但解释性往往伴随高昂的计算成本。受限玻尔兹曼机(RBMs)通过双部结构中的隐单元编码统计相关性,提供了一种计算高效的替代方案。本文提出一种将RBMs映射到广义庞茨模型的方法,实现任意阶相互作用的系统提取。利用由RBMs结构带来的大-Ⅳ近似,以极低计算成本提取有效多体耦合。进一步提出稳健框架以在更复杂的生成模型中恢复高阶交互,并引入简单的规范固定方案用于有效庞茨表示。在合成数据上的验证表明,该方法能准确恢复二阶和三阶相互作用。应用于蛋白质序列数据时,重建接触图具有高保真度,优于现有最先进逆庞茨模型。这些结果确立了RBMs作为高维分类数据中高阶结构建模的强大而高效的工具。

原文摘要 · Abstract (English)

Maximum entropy methods, rooted in the inverse Ising/Potts problem from statistical physics, are widely used to model pairwise interactions in complex systems across disciplines such as bioinformatics and neuroscience. While successful, these approaches often fail to capture higher-order interactions that are critical for understanding collective behavior. In contrast, modern machine learning methods can model such interactions, but their interpretability often comes at a prohibitive computational cost. Restricted Boltzmann Machines (RBMs) provide a computationally efficient alternative by encoding statistical correlations through hidden units in a bipartite architecture. In this work, we introduce a method that maps RBMs onto generalized Potts models, enabling the systematic extraction of interactions up to arbitrary order. Leveraging large-$N$ approximations, made tractable by the RBM's structure, we extract effective many-body couplings with minimal computational effort. We further propose a robust framework for recovering higher-order interactions in more complex generative models, and introduce a simple gauge-fixing scheme for the effective Potts representation. Validation on synthetic data demonstrates accurate recovery of two- and three-body interactions. Applied to protein sequence data, our method reconstructs contact maps with high fidelity and outperforms state-of-the-art inverse Potts models. These results establish RBMs as a powerful and efficient tool for modeling higher-order structure in high-dimensional categorical data.

神经网络高阶交互蛋白质建模统计物理

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