Neural Combinatorial Optimization

We study efficiency as a first-class objective in Neural Combinatorial Optimization (NCO) and present ECO, an efficient learning framework that combines batched preference optimization with a Mamba backbone. Instead of tightly interleaving every policy update with on-policy rollouts, ECO decouples trajectory generation from gradient updates through two stages: supervised warm-up on pre-computed solutions and iterative Direct Preference Optimization (DPO) on batched candidate sets generated by the current policy. We pair this learning pipeline with a mixed Mamba encoder-decoder that reduces memory growth on long sequences and improves hardware utilization. A local-search-guided bootstrapping strategy is further used during training to widen preference margins and stabilize iterative improvement. Importantly, local search is only used to construct stronger preference pairs during training and is never invoked at inference time. On TSP and CVRP, ECO achieves the strongest overall performance among the compared neural baselines while also delivering clear advantages in memory usage and throughput. We provide additional analysis on memory scaling, throughput, and the contribution of each design component.

Graph neural networks (GNNs) are increasingly applied to hard optimization problems, often claiming superiority over classical heuristics. However, such claims risk being unsolid due to a lack of standard benchmarks on truly hard instances. From a statistical physics perspective, we propose new hard benchmarks based on random problems. We provide these benchmarks, along with performance results from both classical heuristics and GNNs. Our fair comparison shows that classical algorithms still outperform GNNs. We discuss the challenges for neural networks in this domain. Future claims of superiority can be made more robust using our benchmarks, available at https://github.com/ArtLabBocconi/RandCSPBench.

Neural solvers have achieved impressive progress in addressing simple routing problems, particularly excelling in computational efficiency. However, their advantages under complex constraints remain nascent, for which current constraint-handling schemes via feasibility masking or implicit feasibility awareness can be inefficient or inapplicable for hard constraints. In this paper, we present Construct-and-Refine (CaR), the first general and efficient constraint-handling framework for neural routing solvers based on explicit learning-based feasibility refinement. Unlike prior construction-search hybrids that target reducing optimality gaps through heavy improvements yet still struggle with hard constraints, CaR achieves efficient constraint handling by designing a joint training framework that guides the construction module to generate diverse and high-quality solutions well-suited for a lightweight improvement process, e.g., 10 steps versus 5k steps in prior work. Moreover, CaR presents the first use of construction-improvement-shared representation, enabling potential knowledge sharing across paradigms by unifying the encoder, especially in more complex constrained scenarios. We evaluate CaR on typical hard routing constraints to showcase its broader applicability. Results demonstrate that CaR achieves superior feasibility, solution quality, and efficiency compared to both classical and neural state-of-the-art solvers.

Neural networks, particularly message-passing neural networks (MPNNs), are increasingly used as heuristics for hard combinatorial optimization problems. Yet many learning-based methods rely on supervision, reinforcement learning, or gradient estimators, causing high computational cost, unstable training, or limited guarantees. Classical approximation algorithms provide worst-case guarantees but are non-differentiable and cannot adapt to structure in natural input distributions. We study this tradeoff through Uniform Facility Location (UniFL), a problem with applications in clustering, summarization, logistics, and supply chains. We propose a fully differentiable MPNN that incorporates approximation-algorithmic principles without solver supervision or discrete relaxations. The model has provable approximation guarantees and empirically improves on standard approximation algorithms, narrowing the gap to integer linear programming.

Graph neural networks are usually treated as auxiliaries for combinatorial optimization: they imitate algorithms, guide search, or supply scores to classical procedures. We show that this auxiliary role is not intrinsic. A GNN can itself be a heuristic. For the Euclidean Travelling Salesman Problem, we train a non-autoregressive GNN with no labels, rewards, sequential decoding, search, or local improvement. A differentiable Hamiltonian-cycle objective is the only supervision. The trained model produces a complete tour in one forward pass, while dropout and snapshots from a single training trajectory provide solution diversity without engineered moves. The heuristic is therefore learned, not programmed. It is also fast: batched inference remains in the millisecond regime on GPUs. Experiments on TSP100, TSP200, and TSP500 show that the model consistently improves over nearest-neighbor greedy baselines. These results identify unsupervised GNNs as a class of fast learned heuristics for combinatorial optimization.

Neural Combinatorial Optimization (NCO) has mostly focused on learning policies, typically neural networks, that operate on a single candidate solution at a time, either by constructing one from scratch or iteratively improving it. In contrast, decades of work in metaheuristics have shown that maintaining and evolving populations of solutions improves robustness and exploration, and often leads to stronger performance. To close this gap, we study how to make NCO explicitly population-based by learning policies that act on sets of candidate solutions. We first propose a simple taxonomy of population awareness levels and use it to highlight two key design challenges: (i) how to represent a whole population inside a neural network, and (ii) how to learn population dynamics that balance intensification (generating good solutions) and diversification (maintaining variety). We make these ideas concrete with two complementary tools: one that improves existing solutions using information shared across the whole population, and the other generates new candidate solutions that explicitly balance being high-quality with diversity. Experimental results on Maximum Cut and Maximum Independent Set indicate that incorporating population structure is advantageous for learned optimization methods and opens new connections between NCO and classical population-based search.

Mixed-integer linear programming (MILP) is a foundational framework for combinatorial optimization across science and engineering, but remains hard to solve at scale due to NP-hardness. Recent learning-based methods typically model MILP instances as variable-constraint bipartite graphs and use Graph Neural Networks (GNNs) for representation learning, yet their locality limits representation power. We propose an attention-driven neural backbone that adopts an element-centric view of variables and constraints, with dual attention performing parallel intra-type self-attention and inter-type cross-attention. Across three representative tasks at the instance, element, and solving-state levels, our model consistently outperforms conventional GNN-based architectures, highlighting attention-based, element-centric modeling as a powerful foundation for learning-enhanced combinatorial optimization.

Mixed bundle pricing is a classic revenue management problem arising in industries such as e-commerce, tourism, and video games. It refers to designing product combinations (i.e., bundles) and determining their prices to maximize expected profit. Exact mixed-bundling formulations capture this structure but are computationally intractable because the number of possible bundles grows exponentially with the number of products. We propose a graph neural network (GNN)-guided pruning framework for scalable (non-)additive bundle pricing. Instead of learning on the exponential bundle-level formulation, we encode each instance as a compact customer-product graph and train an edge-output GNN to learn the product-assignment probabilities from optimal mixed-bundling solutions. The predicted probabilities are then converted into restricted candidate bundle families through fixed cutoff pruning and progressive cutoff pruning; the final prices and assignments are obtained by solving the mixed bundling formulation over the retained bundles. We further introduce a GNN-guided local search and an iterative self-improvement procedure for larger instances. The local search refines the retained bundle family by prioritizing high-confidence add/drop moves, while the iterative self-improvement procedure generates high-quality solutions on larger instances for retraining. Theoretically, we show that under mild distinguishability conditions the proposed edge-output GNN class is expressive enough to recover the optimal product-assignment mapping. Experiments show that the proposed policies recover over 98% of the optimal profit on small instances and outperform bundle-size pricing on larger instances with substantial runtime savings.

Neural algorithmic reasoning (NAR) is a paradigm that trains neural networks to execute classic algorithms by supervised learning. Despite its successes, important limitations remain: inability to construct valid solutions without post-processing and to reason about multiple correct ones, poor performance on combinatorial NP-hard problems, and inapplicability to problems for which strong algorithms are not yet known. To address these limitations, we reframe the problem of learning algorithm trajectories as a Markov decision process, which imposes structure on the solution construction procedure and unlocks the powerful tools of imitation and reinforcement learning (RL). We propose the GNARL framework, encompassing the methodology to translate problem formulations from NAR to RL and a learning architecture suitable for a wide range of graph-based problems. We achieve high rates of reaching correct states on several CLRS-30 problems and performance matching or exceeding much narrower NAR approaches for NP-hard problems. Remarkably, GNARL remains applicable when no expert algorithm is available, though reward-driven learning can exhibit greater variability than direct supervision.

The primary paradigm in Neural Combinatorial Optimization (NCO) consists of construction methods, where a neural network is trained to sequentially add one solution component at a time until a complete solution is formed. We observe that the typical changes to the state between two steps are small, since usually only the node added to the solution is removed from the state. An efficient model should be able to reuse computation from prior steps. To that end, we propose a recurrent encoder that computes state embeddings based not only on the current state but also on embeddings from the previous state. We show that this recurrent encoder can achieve equivalent or better performance than a non-recurrent encoder even with $3\times$ fewer layers, thus significantly improving latency. We demonstrate our findings on three different problems: the Traveling Salesman Problem (TSP), the Capacitated Vehicle Routing Problem (CVRP), and the Orienteering Problem (OP), and integrate the models into a large neighborhood search algorithm to showcase the practical relevance of our findings.

This paper introduces a novel approach to contextual stochastic optimization, integrating operations research and machine learning to address decision-making under uncertainty. Traditional methods often fail to leverage contextual information, which underscores the necessity for new algorithms. In this study, we utilize neural networks with combinatorial optimization layers to encode policies. Our goal is to minimize the empirical cost, which is estimated from past data on uncertain parameters and contexts. To that end, we present a surrogate learning problem and a generic primal-dual algorithm that is applicable to various combinatorial settings in stochastic optimization. Our approach extends classic Fenchel--Young loss results and introduces a new regularization method using sparse perturbations on the distribution simplex. This allows for tractable updates in the original space and can accommodate diverse objective functions. We establish sublinear convergence for the exact linear-parametric version and provide a bound on the non-optimality of the resulting policy in terms of the empirical cost. Experiments on three contextual stochastic optimization problems show that our algorithm is efficient and scalable, achieving performance comparable to state-of-the-art baselines with significantly reduced computational requirements.

The application of learning based methods to vehicle routing problems has emerged as a pivotal area of research in combinatorial optimization. These problems are characterized by vast solution spaces and intricate constraints, making traditional approaches such as exact mathematical models or heuristic methods prone to high computational overhead or reliant on the design of complex heuristic operators to achieve optimal or near optimal solutions. Meanwhile, although some recent learning-based methods can produce good performance for VRP with straightforward constraint scenarios, they often fail to effectively handle hard constraints that are common in practice. This study introduces a novel end-to-end framework that combines constraint-oriented hypergraphs with reinforcement learning to address vehicle routing problems. A central innovation of this work is the development of a constraint-oriented dynamic hyperedge reconstruction strategy within an encoder, which significantly enhances hypergraph representation learning. Additionally, the decoder leverages a double-pointer attention mechanism to iteratively generate solutions. The proposed model is trained by incorporating asynchronous parameter updates informed by hypergraph constraints and optimizing a dual loss function comprising constraint loss and policy gradient loss. The experiment results on benchmark datasets demonstrate that the proposed approach not only eliminates the need for sophisticated heuristic operators but also achieves substantial improvements in solution quality.

Combinatorial optimization problems near algorithmic phase transitions represent a fundamental challenge for both classical algorithms and machine learning approaches. Among them, graph coloring is a prototypical constraint satisfaction problem characterized by phase transitions that fragment the solution space into distinct clusters, making the search for valid solutions challenging. Here we introduce a physics-inspired neural framework that learns to solve large-scale graph coloring instances by combining graph neural networks with statistical-mechanics principles. Our approach integrates a planting-based supervised signal, symmetry-breaking regularization, and iterative noise-annealed neural dynamics to navigate complex solution landscapes. When the number of iterations scales quadratically with graph size, the learned solver successfully tackles increasingly challenging instances, even in regimes where finding valid solutions becomes particularly difficult, demonstrating its ability to extract meaningful information from the graph structure. The model generalizes from small training graphs to instances up to 20 times larger, demonstrating that neural architectures can learn scalable algorithmic strategies that remain effective in hard connectivity regions. These results establish a general framework for learning neural solvers that operate near fundamental phase boundaries in combinatorial optimization and inference.

2D irregular packing is a classic combinatorial optimization problem with various applications, such as material utilization and texture atlas generation. Due to its NP-hard nature, conventional numerical approaches typically encounter slow convergence and high computational costs. Previous research (GFPack) introduced a generative method for gradient-based packing, providing early evidence of its feasibility but faced limitations such as insufficient rotation support, poor boundary adaptability, and high overlap ratios. In this paper, we propose GFPack++, a deeply investigated framework that adopts attention-based geometry and relation encoding, enabling more comprehensive modeling of complex packing relationships. We further design a constrained gradient and a weighting function to enhance both the feasibility of the produced solutions and the learning effectiveness. Experimental results on multiple datasets demonstrate that GFPack++ achieves higher space utilization, supports continuous rotation, generalizes well to arbitrary boundaries, and infers orders of magnitude faster than previous approaches. Codes for this paper are at https://github.com/TimHsue/GFPack-pp.

Discrete optimization is ubiquitous in science and engineering. The vast array of existing discrete optimization problems, coupled with the continuous emergence of new ones, necessitates off-the-shelf optimizers capable of generating high-quality solutions for a large variety of optimization problems. This article introduces MEGO, a novel general-purpose neural optimizer for binary optimization under the black-box setting, intended for broad applicability across diverse binary optimization problem classes with minimal problem-specific customization. MEGO comprises a mixture-of-experts trained without domain knowledge. When presented with a new problem instance to solve, it employs a routing policy to dynamically activate the most relevant expert models to generate high-quality solutions. The strong generalization capability of MEGO is demonstrated on six problem classes from different disciplines, including classic problems and real-world applications. Trained solely on classic problems, MEGO effectively generalizes to unseen and complex real-world problem classes, significantly outperforming widely-used general-purpose optimizers in both solution quality and efficiency. Furthermore, MEGO provides a computational approach for quantifying similarity between optimization problems and classifying them, which is fundamentally different from the conventional analysis-based problem classification.

Deep neural networks based on reinforcement learning (RL) for solving combinatorial optimization (CO) problems are developing rapidly and have shown a tendency to approach or even outperform traditional solvers. However, existing methods overlook an important distinction: CO problems differ from other traditional problems in that they focus solely on the optimal solution provided by the model within a specific length of time, rather than considering the overall quality of all solutions generated by the model. In this paper, we propose Leader Reward and apply it during two different training phases of the Policy Optimization with Multiple Optima (POMO) model to enhance the model's ability to generate optimal solutions. This approach is applicable to a variety of CO problems, such as the Traveling Salesman Problem (TSP), the Capacitated Vehicle Routing Problem (CVRP), and the Flexible Flow Shop Problem (FFSP), but also works well with other POMO-based models or inference phase's strategies. We demonstrate that Leader Reward greatly improves the quality of the optimal solutions generated by the model. Specifically, we reduce the POMO's gap to the optimum by more than 100 times on TSP100 with almost no additional computational overhead.

In modern intelligent transportation systems (ITS), particularly in freight transportation and logistics, real-time route planning is crucial. It presents unique challenges driven by high uncertainty in service requests, where the number of service customers can vary drastically, ranging from hundreds to thousands. Existing neural methods struggle to maintain performance under such significant variations, which severely limits their practical applicability. To address this crucial shortcoming, this work proposes a novel Instance-Conditioned Adaptation Model (ICAM) designed for better large-scale generalization. In particular, we design a simple yet efficient instance-conditioned adaptation function that adjusts the policy based on the specific geometry and density of the current traffic scenario to improve model adaptability with minimal computational overhead. Furthermore, we propose a powerful yet low-complexity instance-conditioned adaptation module to generate better solutions for instances across various scales. Extensive experiments on synthetic, benchmark, and real-world instances demonstrate that ICAM can consistently achieve promising generalization performance across four widely studied large-scale route planning scenarios. Notably, our proposed method delivers high-quality solutions with remarkably fast inference speed, providing a scalable and efficient solution for real-time intelligent transportation operations. Our code is available at https://github.com/CIAM-Group/ICAM.