Automated Heuristic Design (AHD) using Large Language Models (LLMs) has achieved notable success in recent years. Despite the effectiveness of existing approaches, they only design a single heuristic to serve all problem instances, often inducing poor generalization across different distributions or settings. To address this issue, we propose Automated Heuristic Set Design (AHSD), a new formulation for LLM-driven AHD. The aim of AHSD is to automatically generate a small-sized complementary heuristic set to serve diverse problem instances, such that each problem instance could be optimized by at least one heuristic in this set. We show that the objective function of AHSD is monotone and supermodular. Then, we propose Evolution of Heuristic Set (EoH-S) to apply the AHSD formulation for LLM-driven AHD. With two novel mechanisms of complementary population management and complementary-aware memetic search, EoH-S could effectively generate a set of high-quality and complementary heuristics. Comprehensive experimental results on three AHD tasks with diverse instances spanning various sizes and distributions demonstrate that EoH-S consistently outperforms existing state-of-the-art AHD methods and achieves up to 60\% performance improvements.

Heuristic design with large language models (LLMs) has emerged as a promising approach for tackling combinatorial optimization problems (COPs). However, existing approaches often rely on manually predefined evolutionary computation (EC) optimizers and single-task training schemes, which may constrain the exploration of diverse heuristic algorithms and hinder the generalization of the resulting heuristics. To address these issues, we propose Meta-Optimization of Heuristics (MoH), a novel framework that operates at the optimizer level, discovering effective optimizers through the principle of meta-learning. Specifically, MoH leverages LLMs to iteratively refine a meta-optimizer that autonomously constructs diverse optimizers through (self-)invocation, thereby eliminating the reliance on a predefined EC optimizer. These constructed optimizers subsequently evolve heuristics for downstream tasks, enabling broader heuristic exploration. Moreover, MoH employs a multi-task training scheme to promote its generalization capability. Experiments on classic COPs demonstrate that MoH constructs an effective and interpretable meta-optimizer, achieving state-of-the-art performance across various downstream tasks, particularly in cross-size settings.

Heuristics are commonly used to tackle diverse search and optimization problems. Design heuristics usually require tedious manual crafting with domain knowledge. Recent works have incorporated large language models (LLMs) into automatic heuristic search leveraging their powerful language and coding capacity. However, existing research focuses on the optimal performance on the target problem as the sole objective, neglecting other criteria such as efficiency and scalability, which are vital in practice. To tackle this challenge, we propose to model heuristic search as a multi-objective optimization problem and consider introducing other practical criteria beyond optimal performance. Due to the complexity of the search space, conventional multi-objective optimization methods struggle to effectively handle multi-objective heuristic search. We propose the first LLM-based multi-objective heuristic search framework, Multi-objective Evolution of Heuristic (MEoH), which integrates LLMs in a zero-shot manner to generate a non-dominated set of heuristics to meet multiple design criteria. We design a new dominance-dissimilarity mechanism for effective population management and selection, which incorporates both code dissimilarity in the search space and dominance in the objective space. MEoH is demonstrated in two well-known combinatorial optimization problems: the online Bin Packing Problem (BPP) and the Traveling Salesman Problem (TSP). Results indicate that a variety of elite heuristics are automatically generated in a single run, offering more trade-off options than existing methods. It successfully achieves competitive or superior performance while improving efficiency up to 10 times. Moreover, we also observe that the multi-objective search introduces novel insights into heuristic design and leads to the discovery of diverse heuristics.