arXiv:2505.20972cs.LGcs.AI2025-05

提出无监督学习框架Deep k-grouping,解决大规模图与超图的k分组优化问题。

Deep k-grouping: An Unsupervised Learning Framework for Combinatorial Optimization on Graphs and Hypergraphs

  • 用可微分的OH-PUBO建模图与超图的k分组问题。
  • 在多个数据集上优于SCIP、Tabu等经典算法和现有神经求解器。
  • 基于吉尼系数的连续松弛退火策略,提升解的离散性与全局最优性。

随着人工智能在科学发现中的崛起,其在组合优化(CO)领域的潜力也逐渐显现。然而,现有无监督神经网络求解器在处理大规模图与超图上的k分组问题(如着色、划分)时受限于计算架构。本文提出Deep k-grouping,一种基于无监督学习的组合优化框架:首先构建新颖的一热编码多项式无约束二值优化(OH-PUBO),用于建模图与超图上的k分组问题(如图/超图着色与划分);其次设计支持GPU加速的大规模k分组求解算法。Deep k-grouping将大尺度OH-PUBO目标函数进行松弛作为可微损失函数,在无监督条件下训练优化。为保障可扩展性,采用GPU加速统一训练流程;并引入基于吉尼系数的连续松弛退火策略,以增强解的离散性,防止陷入局部最优。实验表明,Deep k-grouping在多个基准数据集上超越现有神经求解器及经典启发式算法(如SCIP、Tabu)。

原文摘要 · Abstract (English)

Along with AI computing shining in scientific discovery, its potential in the combinatorial optimization (CO) domain has also emerged in recent years. Yet, existing unsupervised neural network solvers struggle to solve $k$-grouping problems (e.g., coloring, partitioning) on large-scale graphs and hypergraphs, due to limited computational frameworks. In this work, we propose Deep $k$-grouping, an unsupervised learning-based CO framework. Specifically, we contribute: Novel one-hot encoded polynomial unconstrained binary optimization (OH-PUBO), a formulation for modeling k-grouping problems on graphs and hypergraphs (e.g., graph/hypergraph coloring and partitioning); GPU-accelerated algorithms for large-scale k-grouping CO problems. Deep $k$-grouping employs the relaxation of large-scale OH-PUBO objectives as differentiable loss functions and trains to optimize them in an unsupervised manner. To ensure scalability, it leverages GPU-accelerated algorithms to unify the training pipeline; A Gini coefficient-based continuous relaxation annealing strategy to enforce discreteness of solutions while preventing convergence to local optima. Experimental results demonstrate that Deep $k$-grouping outperforms existing neural network solvers and classical heuristics such as SCIP and Tabu.

组合优化图神经网络无监督学习超图

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