Tool-use benchmarks generally evaluate whether an agent completes a workflow using appropriate tools and valid arguments. However, feasibility alone is insufficient in real-world decision settings such as route planning and fleet dispatch. Individual choices interact through shared constraints and costs, so a feasible solution may still be substantially suboptimal. This raises a harder question: can an agent turn information gathered through tools into a globally optimal decision? We introduce AlgoWorlds, a benchmark that transforms formally specified combinatorial optimization problems into partially observed decision environments with verifiable global optima. Each environment contains a hidden instance observed only through task-specific information tools, after which the agent commits to one structured decision evaluated for feasibility and optimality. AlgoWorlds contains 240 environments covering ten combinatorial optimization families and four workload levels. Family-specific deterministic programs generate the instances, exact algorithms certify their optima and determine workload levels, and two structurally different tool interfaces present each underlying instance. We evaluate seven leading LLMs, including Claude Opus 4.8 and GPT-5.6 Sol. Achieving global optimality remains highly challenging: although leading models produce feasible decisions in most cases, the best-performing model reaches exact optimality in only 38.61% of cases. Even when agents collect sufficient information to reconstruct the hidden instance, most failures end in feasible but suboptimal decisions. The challenge therefore extends beyond information acquisition to information integration, global constraint reasoning, and decision verification. The project homepage is available at https://xzx34.github.io/AlgoWorlds/, and the code is available at https://github.com/xzx34/AlgoWorlds.
Danial Yazdani, Mohammad Nabi Omidvar, Yuan Sun +2cs.AI cs.NE
Most LLM-based automated algorithm design methods optimize a designated component within a human-specified scaffold, fixing overall organization and component interactions. We present ATLAS, an embedding-guided quality-diversity framework for scaffold-free full-algorithm synthesis in combinatorial optimization. The problem specification supplies objectives and constraints; a minimal I/O interface fixes only instance and solution formats; the LLM chooses and restructures components, interactions, and control flow. This freedom enlarges the search space, risking invalid candidates and premature convergence to one design region. ATLAS independently detects execution, interface, and feasibility failures, recomputes objectives, and applies error-conditioned repair; similarity-based archive management preserves algorithms across embedding-space regions to counter premature convergence. Its three-layer search refines the best design, gives other regions dedicated refinement opportunities, and performs cross-region synthesis to recombine components and their interactions. Across four NP-hard problems, ATLAS outperforms several state-of-the-art component-synthesis methods and a matched full-synthesis baseline while remaining competitive with strong human-designed algorithms. One ATLAS run retains several algorithms with comparable performance from distinct embedding-space regions rather than a single design. Code inspection finds that these multi-component designs differ in their primary construction or global-search backbone. Our results suggest that embedding-guided quality-diversity search can make the enlarged full-algorithm design space practically searchable. Source code and exact executable prompts are available at https://github.com/Danial-Yazdani/ATLAS .
Solving combinatorial optimization problems (COPs) requires not only efficient algorithms but also carefully crafted formulations. While recent works have leveraged LLMs to automate optimization modeling, current frameworks predominantly rely on a rigid mixed-integer linear programming (MILP) paradigm. In this paper, we argue that not all problems are best modeled as MILP, as forcing complex domains into linear constraints can induce prohibitive modeling complexity and severely restrict solver flexibility. To address this, we propose OptiDSL, a framework that shifts the focus from rigid MILP formulations to domain-specific language (DSL) representations. By utilizing LLMs to map natural language onto standardized, domain-accepted structures, OptiDSL decouples problem formulation from execution. This paradigm enables seamless integration with a diverse library of specialized solvers, ranging from traditional heuristics to modern learning-based methods. Experimental results on the comprehensive benchmark of 44 COP types show that OptiDSL significantly surpasses MILP-based pipelines, yielding a 51.66% gain in formulation accuracy and a 91.71% decrease in modeling time. Notably, it also outperforms MILP-based pipelines on the existing benchmark, achieving a 23.09% higher formulation accuracy. Our code is available at https://anonymous.4open.science/r/OptiDSL.
Shaofeng Zhang, Shengcai Liu, Zhiyuan Wang +1cs.AI
The Automatic Construction of Portfolios via Large Language Models (LLM-ACP) suffers from poor generalization in practical few-shot scenarios when solving complex combinatorial optimization problems. Instance and algorithm co-evolution frameworks address this by expanding the training dataset with generated hard instances on which the current algorithm portfolio underperforms, thereby enhancing generalization. However, this paradigm faces two critical limitations: evaluating instance hardness relies on high-quality reference solutions, and single-mode generation patterns limit instance diversity. To overcome these limitations, we introduce the Potential-aware Instance and Algorithm Co-evolution (PIAC) framework. Our core contribution is twofold. First, we propose potential gain, a novel metric that eliminates the need for reference solutions. This metric estimates generalization gain by perturbing the generated algorithms and assessing their improvement potential on generated problem instances. Second, PIAC leverages LLMs to synthesize diverse instance mutators, exploring a broader region of the problem-instance space and thereby enhancing the portfolio's generalization capabilities. Given that perturbation spaces vary across different algorithms, we instantiate our framework on Greedy Constructive, Ant Colony Optimization, and Guided Local Search algorithmic backbones. Comprehensive evaluations on the Traveling Salesman Problem (TSP) and Capacitated Vehicle Routing Problem (CVRP) across six distinct data distributions demonstrate that PIAC consistently outperforms state-of-the-art LLM-ACP baselines, notably achieving a 19.76% relative improvement for TSP Greedy Constructive portfolios.
The rapid development of Large Language Models (LLMs) has opened new avenues for Automated Heuristic Design (AHD) for solving NP-hard combinatorial optimization problems (COPs). However, existing LLM-driven AHD methods are largely confined to rigid solver templates, relegating the search process to isolated module tuning. Transitioning to fully autonomous, system-level algorithm design is essential but fraught with low reliability of generated operators, extremely large search spaces, and ineffective credit assignment. To overcome these drawbacks, this paper proposes a Directed Graph-Guided Automated Algorithm Design framework, termed DGA$_2$D. It structures the open-ended program space as a directed graph, where each node represents a functional operator that can be instantiated using one of multiple candidate code implementations, while directed walks constitute complete algorithmic pipelines. A first-order path-dependent credit assignment mechanism is introduced to evaluate code variations strictly based on their topological context. Extensive experiments across 12 distinct COPs, ranging from complex scheduling to routing, demonstrate the consistent empirical advantages of DGA$_2$D. It reduces the average normalized gap by up to 10.96 percentage points compared to state-of-the-art LLM baselines.
Automated heuristic design (AHD) with large language models (LLMs) has produced strong heuristics for combinatorial optimization problems (COPs). Yet existing frameworks optimize for average performance on a small fixed dataset and steer the search with "verbal gradients" distilled from scalar better/worse feedback. No single heuristic dominates across instance distributions, and scalar feedback tells the LLM whether a heuristic improved, but not where in the instance space or why. We propose MOSAIC, a grid-based framework that adversarially co-evolves problem instances and specialist heuristics inside a Quality-Diversity (QD) archive indexed by structural instance features. Instances evolve to expose weaknesses of the current heuristics, and heuristics evolve to eliminate them by specializing to the newly exposed regions. Each archive cell keeps a specialist heuristic, representative instances, and insights explaining what works in its region, forming a persistent memory that accumulates over the evolutionary search. For each heuristic pair sampled from distant grid regions, an LLM-guided evolutionary loop generates discriminative instances, and a decision tree identifies the feature-space regions where each heuristic wins. A reflection LLM then contrasts the two heuristics to produce multi-directional insights that persist in those regions and guide crossover and mutation. The archive is simultaneously a co-evolved benchmark of discriminative instances and a pool of region specialist heuristics, from which greedy selection extracts a compact complementary portfolio. Across COPs, test sizes, and LLM backbones, the portfolio consistently outperforms state-of-the-art LLM-based AHD methods, and the co-evolved instances attain higher feature-space coverage and stronger heuristic discrimination than evolutionary instance-generation baselines.
Automatic Heuristic Design (AHD) has emerged as a transformative approach for solving combinatorial optimization problems. While recent Large Language Model (LLM)-based methods have shown promise, they predominantly rely on fixed evolutionary operators and struggle to effectively accumulate and reuse historical search experience. This paper proposes RefineEvo, a novel evolutionary framework that transforms AHD from a static trial-and-error process into a planning-guided, experience-driven system. RefineEvo introduces a Planner to dynamically schedule evolutionary operators and trigger refinement based on the current search state, and a Reflector to distill valuable lessons into a Bidirectional Experience Pool containing both positive insights and negative pitfalls. This synergistic framework enables the system to adapt its search tools to the evolving complexity of the problem and leverage trajectory-aware, situation-conditioned insights to guide generation. Experiments on several classic combinatorial optimization benchmarks demonstrate that RefineEvo consistently outperforms strong baselines. In particular, RefineEvo delivers superior solution quality while improving token efficiency, enabling more efficient and autonomous heuristic design.
Large-scale capacitated vehicle routing problems (CVRPs) are commonly addressed using cluster-first route-second (CFRS) approaches that split a routing instance into smaller, computationally tractable subproblems. Existing splitting methods typically rely on fixed partitioning rules, predefined optimization objectives, or learned policies, which may perform inconsistently across instances exhibiting different spatial, demand, and operational characteristics. In this work, we propose an adaptive CFRS system that formulates a decomposition procedure as an iterative decision-making process. Motivated by the recent success of large language models (LLMs) in reasoning and tool selection, the system employs an LLM as a high-level decision maker that analyzes the evolving decomposition state and selectively applies further clustering, balancing, and refinement operators. The proposed algorithm jointly partitions customers and vehicles, enabling capacity-aware clustering while adapting partitioning decisions to the characteristics of each problem. We evaluate the approach on synthetic and benchmark-derived CVRP instances containing up to 500,000 customers. Experimental results demonstrate competitive performance on benchmark-scale instances while exhibiting improved scalability and robust routing quality on substantially larger problems. These results highlight the potential of adaptive, LLM-guided decision support as a practical approach for industrial-scale vehicle routing and large-scale logistics planning.
Oleksandr Yakovenko, Mahdi Mostajabdaveh, Cheikh Ahmed +4cs.AI
Although Vehicle Routing Problems (VRP) are essential to many real-world systems, they remain computationally intractable at scale due to their combinatorial complexity. Traditional heuristics rely on handcrafted rules for local improvements and occasional \textit{jumps} to escape local minima, but often struggle to generalize across diverse instances. We introduce \textbf{COAgents}, a cooperative multi-agent framework that models the search process as a graph: nodes represent solutions, and edges correspond to either local refinements or large perturbations for diversification (i.e., jumps). A \textit{Partial Search Graph} (PSG) is dynamically constructed during search, enabling COAgents to train a Node Selection Agent and a Move Selection Agent to guide intensification, and a Jump Agent to trigger well-timed explorations of new regions. Unlike end-to-end learning approaches, COAgents cleanly separates problem-agnostic search control from compact domain-specific encoding, facilitating adaptability across tasks. Extensive experiments on the CVRP and VRPTW benchmarks show that COAgents remains competitive with several learn-to-search baselines on CVRP and sets a new state of the art among learning-based methods on the more challenging VRPTW instances, reducing the gap to the best-known solutions by 14\% at $N\!=\!100$ and 44\% at $N\!=\!50$ relative to the strongest neural solver (POMO), and by 21\% and 40\% respectively relative to ALNS. Code is available at https://github.com/mahdims/COAgents.
Designing heuristics for combinatorial optimization problems (COPs) is a fundamental yet challenging task that traditionally requires extensive domain expertise. Recently, Large Language Model (LLM)-based Automated Heuristic Design (AHD) has shown promise in autonomously generating heuristic components with minimal human intervention. However, most existing LLM-based AHD methods enforce fixed algorithmic templates to ensure executability, which confines the search to component-level tuning and limits system-level algorithmic expressiveness. To enable open-ended solver synthesis beyond rigid templates, we propose Automated Algorithm Design via Evolutionary Program Trees (A2DEPT), which treats LLMs as system-level algorithm architects. A2DEPT explores the vast program space via a tree-structured evolutionary search with hybrid selection and hierarchical operators, enabling iterative refinement of complete algorithms. To make open-ended generation practical, we enforce executability with a lightweight program-maintenance loop that performs feedback-driven repair. In experiments, A2DEPT consistently outperforms representative LLM-based baselines on both standard and highly constrained benchmarks. On the standard benchmarks, it reduces the mean normalized optimality gap by 9.8% relative to the strongest competing AHD baseline.