Learning to Explore and Exploit with GNNs for Unsupervised Combinatorial Optimization

Combinatorial optimization (CO) problems are pervasiveacross various domains, but their NP-hard nature often necessitates problem-specificheuristic algorithms. Recent advancements in deep learning have led to the development of learning-based heuristics, yet these approaches often struggle with limited search capabilities.We introduce Explore-and-Exploit GNN ($X^2$GNN, pronounced x-squared GNN), a novel unsupervised neural framework that combines exploration and exploitation for combinatorial search optimization:i) Exploration - $X^2$GNN generates multiple solutions simultaneously, promoting diversity in the search space; (ii) Exploitation - $X^2$GNN employs neural stochastic iterative refinement to exploit partial existing solutions, guiding the search toward promising regions and helping escape local optima.By balancing exploration and exploitation, $X^2$GNN achieves superior performance and generalization on several graph CO problems including Max Cut, Max Independent Set, and Max Clique. Notably, for large Max Clique problems, $X^2$GNN consistently generates solutions within 1.2\% of optimality, while other state-of-the-art learning-based approaches struggle to reach within 22\% of optimal. Moreover, $X^2$GNN consistently generates better solutions than Gurobi on large graphs for all three problems under reasonable time budgets. Furthermore, $X^2$GNN exhibits exceptional generalization capabilities. For the Maximum Independent Set problem, $X^2$GNN outperforms state-of-the-art methods even when trained on smaller or out-of-distribution graphs compared to the test set. Our framework offers a more effective and flexible approach to neural combinatorial optimization, addressing a key challenge in the field and providing a promising direction for future research in learning-based heuristics for combinatorial optimization.