Back to the Beginning of Heuristic Design: Bridging Code and Knowledge with LLMs

Large language models (LLMs) have recently advanced automatic heuristic design (AHD) for combinatorial optimization (CO), where candidate heuristics are iteratively proposed, evaluated, and refined. Most existing approaches search over executable programs and distill insights from execution feedback to guide later iterations. Because this process moves from low-level implementations to high-level principles, we refer to it as a bottom-up paradigm. We argue that this view is incomplete and introduce a complementary top-down perspective: knowledge becomes the primary search object and code merely instantiates and tests it, making what is learned explicit and reusable across problems and trajectories. We formalize this shift through a statistical-learning view that exposes a distortion--compression trade-off, and instantiate it in both population-based and tree-based AHD frameworks. Across CO and tasks beyond it, knowledge-first search improves discovery efficiency, transfer, and generalization, often outperforming code-centric pipelines, while combining both strategies yields further gains. Our results suggest that progress in AHD depends on iteratively constructing and evolving interpretable hypotheses that retain value beyond a single search trajectory.

MOTIF: Multi-strategy Optimization via Turn-based Interactive Framework

Designing effective algorithmic components remains a fundamental obstacle in tackling NP-hard combinatorial optimization problems (COPs), where solvers often rely on carefully hand-crafted strategies. Despite recent advances in using large language models (LLMs) to synthesize high-quality components, most approaches restrict the search to a single element - commonly a heuristic scoring function - thus missing broader opportunities for innovation. In this paper, we introduce a broader formulation of solver design as a multi-strategy optimization problem, which seeks to jointly improve a set of interdependent components under a unified objective. To address this, we propose Multi-strategy Optimization via Turn-based Interactive Framework (MOTIF) - a novel framework based on Monte Carlo Tree Search that facilitates turn-based optimization between two LLM agents. At each turn, an agent improves one component by leveraging the history of both its own and its opponent's prior updates, promoting both competitive pressure and emergent cooperation. This structured interaction broadens the search landscape and encourages the discovery of diverse, high-performing solutions. Experiments across multiple COP domains show that MOTIF consistently outperforms state-of-the-art methods, highlighting the promise of turn-based, multi-agent prompting for fully automated solver design.