Accelerated Genetic Programming Hyper-Heuristics for Simulation-Based Scheduling via Agentic AI

Python is widely used in scientific research because it enables rapid development and provides rich ecosystems for data analysis, artificial intelligence (AI), and machine learning. However, customized research code can become prohibitively slow as experiments scale. This challenge is particularly acute in discrete-event project-scheduling simulations, where sequential state updates, nested loops, conditional evaluations, and object-oriented structures limit the benefits of compiled numerical and GPU-accelerated libraries. Addressing these bottlenecks typically requires iterative profiling, refactoring, testing, and validation, yet researchers may lack the time or specialized software-engineering expertise for low-level optimization. This paper presents a systematic refactoring approach using Claude agentic AI on real-world project-scheduling workloads in a high-performance computing (HPC) environment. Guided by representative benchmarks and correctness checks, the agent identifies bottlenecks, implements targeted optimizations, and evaluates their effects, while the researcher retains final control. Testing runtime reduced from 1,298 seconds to under 200 seconds without changing outputs, saving four million core-hours (NZ\$320,000) annually.

Guiding Large Language Models with Genetic Programming-Evolved Heuristic Knowledge for Dynamic Multi-Mode Project Scheduling

In dynamic multi-mode project scheduling, activities have alternative execution modes and uncertain durations, while precedence relations and limited resources constrain their execution. Heuristic priority rules support fast online decisions, but their design requires substantial domain expertise. Genetic programming (GP) hyper-heuristics can automatically evolve such rules. Large language models (LLMs), meanwhile, provide a flexible interface for interpreting scheduling information and explaining decisions. However, zero-shot LLM decisions may lack domain knowledge, consume many tokens, and vary across repeated queries. GP-evolved rules therefore provide a potential source of scheduling knowledge for guiding LLM decisions. Unlike existing LLM--GP hybrids that use LLMs to support heuristic evolution, we transfer knowledge in the reverse direction, using knowledge extracted from high-quality GP rules to guide an online LLM decision maker. We extract knowledge from high-quality GP rules and inject it through Feature Selection, Feature Hint, Rule Reference, and Rule Follow. These mechanisms are evaluated in terms of scheduling performance, token consumption, decision stability, and the feature focus expressed in generated rationales. GP-derived guidance generally improves the unguided LLM, but its representation matters. Simplifying the decision context or supplying explicit decision logic is more effective than highlighting important features. Feature Selection offers the best token efficiency, whereas Rule Follow achieves strong performance at greater token cost. Guidance also improves decision stability and changes the features expressed in generated rationales.

LaT: LLM-as-Trainer for Multi-Task Vehicle Routing Solvers

Multi-task neural solvers aim to handle multiple Vehicle Routing Problem (VRP) variants within a unified model, avoiding separate training for each constraint combination. However, VRP variants differ in optimization difficulty, while existing methods lack stage-wise feedback on their training status, making the model biased to some specific variants. Although meta-learning can support adaptive training, it typically requires bi-level optimization and additional gradient updates, increasing computational cost. To address this limitation, we propose LLM-as-Trainer (LaT), a plug-and-play training paradigm that uses a pretrained large language model as an external trainer. LaT periodically analyzes cross-task validation metrics to generate a stage-wise guidance vector. This vector is combined with the current task's constraint vector and injected into each encoder layer, providing the neural solver with additional training information during subsequent policy optimization. Experiments on 16 VRP variants show that LaT improves the solution quality of several state-of-the-art multi-task neural solvers on both trained and unseen variants, supporting the effectiveness and generality of the proposed training paradigm.

Large Language Model-Driven Cooperative Operator Ensemble Evolution for Permutation Flow Shop Scheduling

The permutation flow shop scheduling problem (PFSP) is a classical NP-hard combinatorial optimization problem in intelligent manufacturing. In practice, PFSP is commonly addressed using metaheuristic algorithms, among which the iterated greedy (IG) algorithm is widely adopted due to its simplicity and strong empirical performance. However, classical IG relies on a single fixed destruction operator, which often limits exploration and leads to search stagnation on large and complex problem instances. To address this issue, this work proposes a multi-operator IG algorithm, termed IG-DOE, which enhances exploration by switching among heterogeneous destruction operators along a single search trajectory. The core mechanism, called stagnation-triggered sequential switching, activates the next destruction operator in an ordered destruction operator ensemble (DOE) when stagnation is detected, thereby enriching the perturbation behavior of classical IG. Moreover, to reduce reliance on expert-crafted operators, a large language model (LLM)-assisted framework, termed SCOE, is introduced to automatically construct a high-quality DOE through stagewise evolution, state-awareness, and cooperative evaluation. Experiments on the challenging VRF-hard-large benchmark show that the DOE evolved from smaller problem instances generalizes well to larger unseen instances. Under the same CPU-time limit, IG-DOE obtained much better average performance than QIG, a state-of-the-art IG algorithm. Additional experiments on real-world industrial-data-derived instances further show that the evolved DOE can generalize effectively to different data distributions without additional adaptation.

AutoSG: LLM-Driven Solver Generation Solely from Task Prompts for Expensive Optimization

Expensive optimization tasks are ubiquitous in real-world applications, demanding highly specialized solvers. While LLM-driven automated solver generation shows promise, current paradigms face three critical issues when tackling expensive optimization: factual hallucinations due to deficient domain knowledge, the frequent dismantling of previously established locally optimal structures during refinement, and the prohibitive evaluation costs alongside restricted generalization caused by executing on training instances. To address these issues, we introduce AutoSG, a fully automated workflow directly translating natural language prompts into executable customized solvers. AutoSG features three core innovations: a retrieval-augmented solver generation module strictly grounding code in verified literature; a one-step self-refinement operator introducing task-specific improvements while preserving critical structural components; and an instance-free Elo-based LLM-as-a-Judge evaluation mechanism rapidly establishing global rankings. Extensive evaluations across diverse expensive optimization tasks confirm AutoSG significantly outperforms human-designed state-of-the-art frameworks and existing LLM-generated solvers.

Machine Learning for Two-Stage Graph Sparsification for the Travelling Salesman Problem

High-performance TSP solvers like LKH search within a sparsified candidate graph rather than over all possible edges. Graph sparsification is non-trivial: keep too many edges and the solver wastes time; cut too many and it loses edges that belong to the optimal tour. The two leading heuristic methods, $α$-Nearest and POPMUSIC, produce high-quality candidate graphs, but no single heuristic is both sparse and reliable across all instance sizes and distributions. Machine learning methods can potentially learn better sparsification models. However, existing approaches operate on the complete graph, which is expensive and mostly restricted to Euclidean distances. To address this issue, we propose a two-stage graph sparsification approach: Stage~1 takes the union of $α$-Nearest and POPMUSIC to maximise recall; Stage~2 trains a single model to reduce density. We conducted experiments across four TSPLIB distance types, five spatial distributions, and problem sizes from 50 to 500. The two-stage approach substantially reduces candidate-graph density while retaining high coverage, generalises across distance types and distributions, outperforms recent neural sparsification methods that are restricted to Euclidean distances, and becomes increasingly valuable at larger scales where single-stage heuristics degrade.

Surrogate-Assisted Genetic Programming with Rank-Based Phenotypic Characterisation for Dynamic Multi-Mode Project Scheduling

The dynamic multi-mode resource-constrained project scheduling problem (DMRCPSP) is of practical importance, as it requires making real-time decisions under changing project states and resource availability. Genetic Programming (GP) has been shown to effectively evolve heuristic rules for such decision-making tasks; however, the evolutionary process typically relies on a large number of simulation-based fitness evaluations, resulting in high computational cost. Surrogate models offer a promising solution to reduce evaluation cost, but their application to GP requires problem-specific phenotypic characterisation (PC) schemes of heuristic rules. There is currently a lack of suitable PC schemes for GP applied to DMRCPSP. This paper proposes a rank-based PC scheme derived from heuristic-driven ordering of eligible activity-mode pairs and activity groups in decision situations. The resulting PC vectors enable a surrogate model to estimate the fitness of unevaluated GP individuals. Based on this scheme, a surrogate-assisted GP algorithm is developed. Experimental results demonstrate that the proposed surrogate-assisted GP can identify high-quality heuristic rules consistently earlier than the state-of-the-art GP approach for DMRCPSP, while introducing only marginal computational overhead. Further analyses demonstrate that the surrogate model provides useful guidance for offspring selection, leading to improved evolutionary efficiency.

Keep Rehearsing and Refining: Lifelong Learning Vehicle Routing under Continually Drifting Tasks

Existing neural solvers for vehicle routing problems (VRPs) are typically trained either in a one-off manner on a fixed set of pre-defined tasks or in a lifelong manner on several tasks arriving sequentially, assuming sufficient training on each task. Both settings overlook a common real-world property: problem patterns may drift continually over time, yielding massive tasks sequentially arising while offering only limited training resources per task. In this paper, we study a novel lifelong learning paradigm for neural VRP solvers under continually drifting tasks over learning time steps, where sufficient training for any given task at any time is not available. We propose Dual Replay with Experience Enhancement (DREE), a general framework to improve learning efficiency and mitigate catastrophic forgetting under such drift. Extensive experiments show that, under such continual drift, DREE effectively learns new tasks, preserves prior knowledge, improves generalization to unseen tasks, and can be applied to diverse existing neural solvers.

HEATACO: Heatmap-Guided Ant Colony Decoding for Large-Scale Travelling Salesman Problems

Heatmap-based non-autoregressive solvers for large-scale Travelling Salesman Problems output dense edge-probability scores, yet final performance largely hinges on the decoder that must satisfy degree-2 constraints and form a single Hamiltonian tour. Greedy commitment can cascade into irreparable mistakes at large $N$, whereas MCTS-guided local search is accurate but compute-heavy and highly engineered. We instead treat the heatmap as a soft edge prior and cast decoding as probabilistic tour construction under feasibility constraints, where the key is to correct local mis-rankings via inexpensive global coordination. Based on this view, we introduce HeatACO, a plug-and-play Max-Min Ant System decoder whose transition policy is softly biased by the heatmap while pheromone updates provide lightweight, instance-specific feedback to resolve global conflicts; optional 2-opt/3-opt post-processing further improves tour quality. On TSP500/1K/10K, using heatmaps produced by four pretrained predictors, HeatACO+2opt achieves gaps down to 0.11%/0.23%/1.15% with seconds-to-minutes CPU decoding for fixed heatmaps, offering a better quality--time trade-off than greedy decoding and published MCTS-based decoders. Finally, we find the gains track heatmap reliability: under distribution shift, miscalibration and confidence collapse bound decoding improvements, suggesting heatmap generalisation is a primary lever for further progress.

Investigation of the Generalisation Ability of Genetic Programming-evolved Scheduling Rules in Dynamic Flexible Job Shop Scheduling

Dynamic Flexible Job Shop Scheduling (DFJSS) is a complex combinatorial optimisation problem that requires simultaneous machine assignment and operation sequencing decisions in dynamic production environments. Genetic Programming (GP) has been widely applied to automatically evolve scheduling rules for DFJSS. However, existing studies typically train and test GP-evolved rules on DFJSS instances of the same type, which differ only by random seeds rather than by structural characteristics, leaving their cross-type generalisation ability largely unexplored. To address this gap, this paper systematically investigates the generalisation ability of GP-evolved scheduling rules under diverse DFJSS conditions. A series of experiments are conducted across multiple dimensions, including problem scale (i.e., the number of machines and jobs), key job shop parameters (e.g., utilisation level), and data distributions, to analyse how these factors influence GP performance on unseen instance types. The results show that good generalisation occurs when the training instances contain more jobs than the test instances while keeping the number of machines fixed, and when both training and test instances have similar scales or job shop parameters. Further analysis reveals that the number and distribution of decision points in DFJSS instances play a crucial role in explaining these performance differences. Similar decision point distributions lead to better generalisation, whereas significant discrepancies result in a marked degradation of performance. Overall, this study provides new insights into the generalisation ability of GP in DFJSS and highlights the necessity of evolving more generalisable GP rules capable of handling heterogeneous DFJSS instances effectively.