Thibaut Vidal

Raphael Araujo Sampaio, Joaquim Dias Garcia, Marcus Poggi et al.

Due to their conceptual simplicity, k-means algorithm variants have been extensively used for unsupervised cluster analysis. However, one main shortcoming of these algorithms is that they essentially fit a mixture of identical spherical Gaussians to data that vastly deviates from such a distribution. In comparison, general Gaussian Mixture Models (GMMs) can fit richer structures but require estimating a quadratic number of parameters per cluster to represent the covariance matrices. This poses two main issues: (i) the underlying optimization problems are challenging due to their larger number of local minima, and (ii) their solutions can overfit the data. In this work, we design search strategies that circumvent both issues. We develop more effective optimization algorithms for general GMMs, and we combine these algorithms with regularization strategies that avoid overfitting. Through extensive computational analyses, we observe that optimization or regularization in isolation does not substantially improve cluster recovery. However, combining these techniques permits a completely new level of performance previously unachieved by k-means algorithm variants, unraveling vastly different cluster structures. These results shed new light on the current status quo between GMM and k-means methods and suggest the more frequent use of general GMMs for data exploration. To facilitate such applications, we provide open-source code as well as Julia packages (UnsupervisedClustering.jl and RegularizedCovarianceMatrices.jl) implementing the proposed techniques.

Utsav Sadana, Abhilash Chenreddy, Erick Delage et al.

Recently there has been a surge of interest in operations research (OR) and the machine learning (ML) community in combining prediction algorithms and optimization techniques to solve decision-making problems in the face of uncertainty. This gave rise to the field of contextual optimization, under which data-driven procedures are developed to prescribe actions to the decision-maker that make the best use of the most recently updated information. A large variety of models and methods have been presented in both OR and ML literature under a variety of names, including data-driven optimization, prescriptive optimization, predictive stochastic programming, policy optimization, (smart) predict/estimate-then-optimize, decision-focused learning, (task-based) end-to-end learning/forecasting/optimization, etc. Focusing on single and two-stage stochastic programming problems, this review article identifies three main frameworks for learning policies from data and discusses their strengths and limitations. We present the existing models and methods under a uniform notation and terminology and classify them according to the three main frameworks identified. Our objective with this survey is to both strengthen the general understanding of this active field of research and stimulate further theoretical and algorithmic advancements in integrating ML and stochastic programming.

Ítalo Santana, Andrea Lodi, Thibaut Vidal

Extensive research has been conducted, over recent years, on various ways of enhancing heuristic search for combinatorial optimization problems with machine learning algorithms. In this study, we investigate the use of predictions from graph neural networks (GNNs) in the form of heatmaps to improve the Hybrid Genetic Search (HGS), a state-of-the-art algorithm for the Capacitated Vehicle Routing Problem (CVRP). The crossover and local-search components of HGS are instrumental in finding improved solutions, yet these components essentially rely on simple greedy or random choices. It seems intuitive to attempt to incorporate additional knowledge at these levels. Throughout a vast experimental campaign on more than 10,000 problem instances, we show that exploiting more sophisticated strategies using measures of node relatedness (heatmaps, or simply distance) within these algorithmic components can significantly enhance performance. However, contrary to initial expectations, we also observed that heatmaps did not present significant advantages over simpler distance measures for these purposes. Therefore, we faced a common -- though rarely documented -- situation of overkill: GNNs can indeed improve performance on an important optimization task, but an ablation analysis demonstrated that simpler alternatives perform equally well.

Breno Serrano, Stefan Minner, Maximilian Schiffer et al.

We study the feature-based newsvendor problem, in which a decision-maker has access to historical data consisting of demand observations and exogenous features. In this setting, we investigate feature selection, aiming to derive sparse, explainable models with improved out-of-sample performance. Up to now, state-of-the-art methods utilize regularization, which penalizes the number of selected features or the norm of the solution vector. As an alternative, we introduce a novel bilevel programming formulation. The upper-level problem selects a subset of features that minimizes an estimate of the out-of-sample cost of ordering decisions based on a held-out validation set. The lower-level problem learns the optimal coefficients of the decision function on a training set, using only the features selected by the upper-level. We present a mixed integer linear program reformulation for the bilevel program, which can be solved to optimality with standard optimization solvers. Our computational experiments show that the method accurately recovers ground-truth features already for instances with a sample size of a few hundred observations. In contrast, regularization-based techniques often fail at feature recovery or require thousands of observations to obtain similar accuracy. Regarding out-of-sample generalization, we achieve improved or comparable cost performance.

Kai Jungel, Axel Parmentier, Maximilian Schiffer et al.

Autonomous mobility-on-demand systems are a viable alternative to mitigate many transportation-related externalities in cities, such as rising vehicle volumes in urban areas and transportation-related pollution. However, the success of these systems heavily depends on efficient and effective fleet control strategies. In this context, we study online control algorithms for autonomous mobility-on-demand systems and develop a novel hybrid combinatorial optimization enriched machine learning pipeline which learns online dispatching and rebalancing policies from optimal full-information solutions. We test our hybrid pipeline on large-scale real-world scenarios with different vehicle fleet sizes and various request densities. We show that our approach outperforms state-of-the-art greedy, and model-predictive control approaches with respect to various KPIs, e.g., by up to 17.1% and on average by 6.3% in terms of realized profit.

Alexandre M. Florio, Pedro Martins, Maximilian Schiffer et al.

Decision diagrams for classification have some notable advantages over decision trees, as their internal connections can be determined at training time and their width is not bound to grow exponentially with their depth. Accordingly, decision diagrams are usually less prone to data fragmentation in internal nodes. However, the inherent complexity of training these classifiers acted as a long-standing barrier to their widespread adoption. In this context, we study the training of optimal decision diagrams (ODDs) from a mathematical programming perspective. We introduce a novel mixed-integer linear programming model for training and demonstrate its applicability for many datasets of practical importance. Further, we show how this model can be easily extended for fairness, parsimony, and stability notions. We present numerical analyses showing that our model allows training ODDs in short computational times, and that ODDs achieve better accuracy than optimal decision trees, while allowing for improved stability without significant accuracy losses.

Alexandre Forel, Axel Parmentier, Thibaut Vidal

Data-driven optimization uses contextual information and machine learning algorithms to find solutions to decision problems with uncertain parameters. While a vast body of work is dedicated to interpreting machine learning models in the classification setting, explaining decision pipelines involving learning algorithms remains unaddressed. This lack of interpretability can block the adoption of data-driven solutions as practitioners may not understand or trust the recommended decisions. We bridge this gap by introducing a counterfactual explanation methodology tailored to explain solutions to data-driven problems. We introduce two classes of explanations and develop methods to find nearest explanations of random forest and nearest-neighbor predictors. We demonstrate our approach by explaining key problems in operations management such as inventory management and routing.

Ziba Jabbar Zare, Ulrich Aïvodji, Julien Ferry et al.

Hybrid interpretable models combine a transparent component with a black-box model by assigning some examples to the former and deferring the rest to the latter. While this design enables flexible tradeoffs between accuracy and interpretability, it also raises a distinct procedural fairness concern: some demographic groups may systematically receive interpretable decisions, while others are disproportionately routed to a black box. We formalize this issue as Interpretability Coverage Disparity (ICD), a demographic-parity-style measure applied to the routing decision of hybrid interpretable models. Using tools from predictive multiplicity, we study ICD across four hybrid interpretable learning methods, three standard fairness benchmark datasets, and multiple sensitive attributes. Our experiments reveal substantial ICD in intermediate transparency regimes, where both the interpretable and black-box components are actively used. We further show that simple coverage-disparity constraints can significantly reduce ICD in exact hybrid learning methods, with marginal impact on accuracy and sparsity. In several settings, ICD mitigation also improves standard algorithmic fairness metrics. These results show that hybrid interpretable models should be audited not only for predictive fairness, but also for how they allocate interpretability across individuals and groups.

Ítalo Santana, Breno Serrano, Maximilian Schiffer et al.

The classical hinge-loss support vector machines (SVMs) model is sensitive to outlier observations due to the unboundedness of its loss function. To circumvent this issue, recent studies have focused on non-convex loss functions, such as the hard-margin loss, which associates a constant penalty to any misclassified or within-margin sample. Applying this loss function yields much-needed robustness for critical applications but it also leads to an NP-hard model that makes training difficult, since current exact optimization algorithms show limited scalability, whereas heuristics are not able to find high-quality solutions consistently. Against this background, we propose new integer programming strategies that significantly improve our ability to train the hard-margin SVM model to global optimality. We introduce an iterative sampling and decomposition approach, in which smaller subproblems are used to separate combinatorial Benders' cuts. Those cuts, used within a branch-and-cut algorithm, permit to converge much more quickly towards a global optimum. Through extensive numerical analyses on classical benchmark data sets, our solution algorithm solves, for the first time, 117 new data sets to optimality and achieves a reduction of 50% in the average optimality gap for the hardest datasets of the benchmark.

Alexandre Forel, Axel Parmentier, Thibaut Vidal

Counterfactual explanations describe how to modify a feature vector in order to flip the outcome of a trained classifier. Obtaining robust counterfactual explanations is essential to provide valid algorithmic recourse and meaningful explanations. We study the robustness of explanations of randomized ensembles, which are always subject to algorithmic uncertainty even when the training data is fixed. We formalize the generation of robust counterfactual explanations as a probabilistic problem and show the link between the robustness of ensemble models and the robustness of base learners. We develop a practical method with good empirical performance and support it with theoretical guarantees for ensembles of convex base learners. Our results show that existing methods give surprisingly low robustness: the validity of naive counterfactuals is below $50\%$ on most data sets and can fall to $20\%$ on problems with many features. In contrast, our method achieves high robustness with only a small increase in the distance from counterfactual explanations to their initial observations.

Youssouf Emine, Alexandre Forel, Idriss Malek et al.

Tree ensembles, including boosting methods, are highly effective and widely used for tabular data. However, large ensembles lack interpretability and require longer inference times. We introduce a method to prune a tree ensemble into a reduced version that is "functionally identical" to the original model. In other words, our method guarantees that the prediction function stays unchanged for any possible input. As a consequence, this pruning algorithm is lossless for any aggregated metric. We formalize the problem of functionally identical pruning on ensembles, introduce an exact optimization model, and provide a fast yet highly effective method to prune large ensembles. Our algorithm iteratively prunes considering a finite set of points, which is incrementally augmented using an adversarial model. In multiple computational experiments, we show that our approach is a "free lunch", significantly reducing the ensemble size without altering the model's behavior. Thus, we can preserve state-of-the-art performance at a fraction of the original model's size.

Thibaut Vidal

The vehicle routing problem is one of the most studied combinatorial optimization topics, due to its practical importance and methodological interest. Yet, despite extensive methodological progress, many recent studies are hampered by the limited access to simple and efficient open-source solution methods. Given the sophistication of current algorithms, reimplementation is becoming a difficult and time-consuming exercise that requires extensive care for details to be truly successful. Against this background, we use the opportunity of this short paper to introduce a simple -- open-source -- implementation of the hybrid genetic search (HGS) specialized to the capacitated vehicle routing problem (CVRP). This state-of-the-art algorithm uses the same general methodology as Vidal et al. (2012) but also includes additional methodological improvements and lessons learned over the past decade of research. In particular, it includes an additional neighborhood called SWAP* which consists in exchanging two customers between different routes without an insertion in place. As highlighted in our study, an efficient exploration of SWAP* moves significantly contributes to the performance of local searches. Moreover, as observed in experimental comparisons with other recent approaches on the classical instances of Uchoa et al. (2017), HGS still stands as a leading metaheuristic regarding solution quality, convergence speed, and conceptual simplicity.

Fabian Akkerman, Julien Ferry, Théo Guyard et al.

Ensemble models achieve state-of-the-art performance on prediction tasks, but usually require aggregating a large number of weak learners. This can hinder deployment, interpretability, and downstream tasks such as robustness verification. Remedies to this issue fall into two main camps: pruning, which discards redundant learners, and compression, which generates new ones from scratch. We introduce PACE, a framework that interleaves these paradigms in a two-phase strategy. First, new learners are actively generated via a theoretically grounded procedure to enhance the diversity of the initial ensemble. When no more relevant learners can be found, a second phase of pruning is performed on this enriched ensemble. During both operations, PACE allows fine control on the faithfulness to the original ensemble. Experiments show that our method outperforms prior pruning and compression methods while offering principled control of faithfulness guarantees.

Awa Khouna, Youssouf Emine, Julien Ferry et al.

Trust in counterfactual explanations depends critically on whether their recommended changes are truly minimal: suboptimal explanations may vastly overshoot the actual changes needed to alter a decision, and heuristic errors can affect individuals unevenly, giving some users relevant recourse while assigning others unnecessarily costly recommendations. Consequently, we study the problem of computing optimal counterfactual explanations for tree ensembles under plausibility and actionability constraints. This is a combinatorial problem: for a fixed model, counterfactual search boils down to selecting consistent branching decisions and threshold-defined regions under a distance objective. We exploit this structure through CPCF, a constraint programming (CP) formulation in which numerical features are encoded as interval domains induced by split thresholds, while discrete features retain native finite-domain representations. This yields a compact finite-domain formulation that supports multiple distance objectives without continuous split-boundary search. We then place CPCF in a broader comparison across mathematical programming paradigms: we extend a maximum Boolean satisfiability (MaxSAT) formulation, originally designed for hard-voting random forests, to soft-voting ensembles, and compare against the current state-of-the-art mixed-integer linear programming (MILP) optimal approach. Across ten datasets and three types of tree ensembles, we analyze scalability, anytime performance, and sensitivity to distance metrics. We observe that CP achieves the best overall performance. More importantly, our results identify regimes in which the specific strengths of each paradigm make it best suited: CP is most versatile overall, MaxSAT handles hard-voting ensembles particularly well, and MILP remains competitive in amortized inference settings with a moderate number of split levels.

Julien Ferry, Ricardo Fukasawa, Timothée Pascal et al.

We introduce an optimization-based reconstruction attack capable of completely or near-completely reconstructing a dataset utilized for training a random forest. Notably, our approach relies solely on information readily available in commonly used libraries such as scikit-learn. To achieve this, we formulate the reconstruction problem as a combinatorial problem under a maximum likelihood objective. We demonstrate that this problem is NP-hard, though solvable at scale using constraint programming -- an approach rooted in constraint propagation and solution-domain reduction. Through an extensive computational investigation, we demonstrate that random forests trained without bootstrap aggregation but with feature randomization are susceptible to a complete reconstruction. This holds true even with a small number of trees. Even with bootstrap aggregation, the majority of the data can also be reconstructed. These findings underscore a critical vulnerability inherent in widely adopted ensemble methods, warranting attention and mitigation. Although the potential for such reconstruction attacks has been discussed in privacy research, our study provides clear empirical evidence of their practicability.

Cheikh Ahmed, Alexandre Forel, Axel Parmentier et al.

Districting is a complex combinatorial problem that consists in partitioning a geographical area into small districts. In logistics, it is a major strategic decision determining operating costs for several years. Solving districting problems using traditional methods is intractable even for small geographical areas and existing heuristics often provide sub-optimal results. We present a structured learning approach to find high-quality solutions to real-world districting problems in a few minutes. It is based on integrating a combinatorial optimization layer, the capacitated minimum spanning tree problem, into a graph neural network architecture. To train this pipeline in a decision-aware fashion, we show how to construct target solutions embedded in a suitable space and learn from target solutions. Experiments show that our approach outperforms existing methods as it can significantly reduce costs on real-world cities.

Alice Gorgé, Julien Ferry, Sébastien Gambs et al.

Recent research has shown that structured machine learning models such as tree ensembles are vulnerable to privacy attacks targeting their training data. To mitigate these risks, differential privacy (DP) has become a widely adopted countermeasure, as it offers rigorous privacy protection. In this paper, we introduce a reconstruction attack targeting state-of-the-art $ε$-DP random forests. By leveraging a constraint programming model that incorporates knowledge of the forest's structure and DP mechanism characteristics, our approach formally reconstructs the most likely dataset that could have produced a given forest. Through extensive computational experiments, we examine the interplay between model utility, privacy guarantees and reconstruction accuracy across various configurations. Our results reveal that random forests trained with meaningful DP guarantees can still leak portions of their training data. Specifically, while DP reduces the success of reconstruction attacks, the only forests fully robust to our attack exhibit predictive performance no better than a constant classifier. Building on these insights, we also provide practical recommendations for the construction of DP random forests that are more resilient to reconstruction attacks while maintaining a non-trivial predictive performance.

Lucas Langlade, Julien Ferry, Gabriel Laberge et al.

We introduce an enumeration-free method based on mathematical programming to precisely characterize various properties such as fairness or sparsity within the set of "good models", known as Rashomon set. This approach is generically applicable to any hypothesis class, provided that a mathematical formulation of the model learning task exists. It offers a structured framework to define the notion of business necessity and evaluate how fairness can be improved or degraded towards a specific protected group, while remaining within the Rashomon set and maintaining any desired sparsity level. We apply our approach to two hypothesis classes: scoring systems and decision diagrams, leveraging recent mathematical programming formulations for training such models. As seen in our experiments, the method comprehensively and certifiably quantifies trade-offs between predictive performance, sparsity, and fairness. We observe that a wide range of fairness values are attainable, ranging from highly favorable to significantly unfavorable for a protected group, while staying within less than 1% of the best possible training accuracy for the hypothesis class. Additionally, we observe that sparsity constraints limit these trade-offs and may disproportionately harm specific subgroups. As we evidenced, thoroughly characterizing the tensions between these key aspects is critical for an informed and accountable selection of models.

Awa Khouna, Julien Ferry, Thibaut Vidal

Counterfactual explanations are a central tool in interpretable machine learning, yet computing them exactly for complex models remains challenging. For tree ensembles, predictions are piecewise constant over a large collection of axis-aligned hyperrectangles, implying that an optimal counterfactual for a point corresponds to its projection onto the nearest rectangle with an alternative label under a chosen metric. Existing methods largely overlook this geometric structure, relying either on heuristics with no optimality guarantees or on mixed-integer programming formulations that do not scale to interactive use. In this work, we revisit counterfactual generation through the lens of nearest-region search and introduce counterfactual maps, a global representation of recourse for tree ensembles. Leveraging the fact that any tree ensemble can be compressed into an equivalent partition of labeled hyperrectangles, we cast counterfactual search as the problem of identifying the generalized Voronoi cell associated with the nearest rectangle of an alternative label. This leads to an exact, amortized algorithm based on volumetric k-dimensional (KD) trees, which performs branch-and-bound nearest-region queries with explicit optimality certificates and sublinear average query time after a one-time preprocessing phase. Our experimental analyses on several real datasets drawn from high-stakes application domains show that this approach delivers globally optimal counterfactual explanations with millisecond-level latency, achieving query times that are orders of magnitude faster than existing exact, cold-start optimization methods.

Fabian Akkerman, Julien Ferry, Christian Artigues et al.

Despite their theoretical appeal, totally corrective boosting methods based on linear programming have received limited empirical attention. In this paper, we conduct the first large-scale experimental study of six LP-based boosting formulations, including two novel methods, NM-Boost and QRLP-Boost, across 20 diverse datasets. We evaluate the use of both heuristic and optimal base learners within these formulations, and analyze not only accuracy, but also ensemble sparsity, margin distribution, anytime performance, and hyperparameter sensitivity. We show that totally corrective methods can outperform or match state-of-the-art heuristics like XGBoost and LightGBM when using shallow trees, while producing significantly sparser ensembles. We further show that these methods can thin pre-trained ensembles without sacrificing performance, and we highlight both the strengths and limitations of using optimal decision trees in this context.

Awa Khouna, Julien Ferry, Thibaut Vidal

The advent of Machine Learning as a Service (MLaaS) has heightened the trade-off between model explainability and security. In particular, explainability techniques, such as counterfactual explanations, inadvertently increase the risk of model extraction attacks, enabling unauthorized replication of proprietary models. In this paper, we formalize and characterize the risks and inherent complexity of model reconstruction, focusing on the "oracle'' queries required for faithfully inferring the underlying prediction function. We present the first formal analysis of model extraction attacks through the lens of competitive analysis, establishing a foundational framework to evaluate their efficiency. Focusing on models based on additive decision trees (e.g., decision trees, gradient boosting, and random forests), we introduce novel reconstruction algorithms that achieve provably perfect fidelity while demonstrating strong anytime performance. Our framework provides theoretical bounds on the query complexity for extracting tree-based model, offering new insights into the security vulnerabilities of their deployment.

Jiaqi Liang, Defeng Liu, Sanjay Dominik Jena et al.

Bike-sharing systems play a crucial role in easing traffic congestion and promoting healthier lifestyles. However, ensuring their reliability and user acceptance requires effective strategies for rebalancing bikes. This study introduces a novel approach to address the real-time rebalancing problem with a fleet of vehicles. It employs a dual policy reinforcement learning algorithm that decouples inventory and routing decisions, enhancing realism and efficiency compared to previous methods where both decisions were made simultaneously. We first formulate the inventory and routing subproblems as a multi-agent Markov Decision Process within a continuous time framework. Subsequently, we propose a DQN-based dual policy framework to jointly estimate the value functions, minimizing the lost demand. To facilitate learning, a comprehensive simulator is applied to operate under a first-arrive-first-serve rule, which enables the computation of immediate rewards across diverse demand scenarios. We conduct extensive experiments on various datasets generated from historical real-world data, affected by both temporal and weather factors. Our proposed algorithm demonstrates significant performance improvements over previous baseline methods. It offers valuable practical insights for operators and further explores the incorporation of reinforcement learning into real-world dynamic programming problems, paving the way for more intelligent and robust urban mobility solutions.

Breno Serrano, Alexandre M. Florio, Stefan Minner et al.

We study the vehicle routing problem with time windows (VRPTW) and stochastic travel times, in which the decision-maker observes related contextual information, represented as feature variables, before making routing decisions. Despite the extensive literature on stochastic VRPs, the integration of feature variables has received limited attention in this context. We introduce the contextual stochastic VRPTW, which minimizes the total transportation cost and expected late arrival penalties conditioned on the observed features. Since the joint distribution of travel times and features is unknown, we present novel data-driven prescriptive models that use historical data to provide an approximate solution to the problem. We distinguish the prescriptive models between point-based approximation, sample average approximation, and penalty-based approximation, each taking a different perspective on dealing with stochastic travel times and features. We develop specialized branch-price-and-cut algorithms to solve these data-driven prescriptive models. In our computational experiments, we compare the out-of-sample cost performance of different methods on instances with up to one hundred customers. Our results show that, surprisingly, a feature-dependent sample average approximation outperforms existing and novel methods in most settings.

Axel Parmentier, Thibaut Vidal

Counterfactual explanations are usually generated through heuristics that are sensitive to the search's initial conditions. The absence of guarantees of performance and robustness hinders trustworthiness. In this paper, we take a disciplined approach towards counterfactual explanations for tree ensembles. We advocate for a model-based search aiming at "optimal" explanations and propose efficient mixed-integer programming approaches. We show that isolation forests can be modeled within our framework to focus the search on plausible explanations with a low outlier score. We provide comprehensive coverage of additional constraints that model important objectives, heterogeneous data types, structural constraints on the feature space, along with resource and actionability restrictions. Our experimental analyses demonstrate that the proposed search approach requires a computational effort that is orders of magnitude smaller than previous mathematical programming algorithms. It scales up to large data sets and tree ensembles, where it provides, within seconds, systematic explanations grounded on well-defined models solved to optimality.

Daniel Gribel, Michel Gendreau, Thibaut Vidal

Pairwise relational information is a useful way of providing partial supervision in domains where class labels are difficult to acquire. This work presents a clustering model that incorporates pairwise annotations in the form of must-link and cannot-link relations and considers possible annotation inaccuracies (i.e., a common setting when experts provide pairwise supervision). We propose a generative model that assumes Gaussian-distributed data samples along with must-link and cannot-link relations generated by stochastic block models. We adopt a maximum-likelihood approach and demonstrate that, even when supervision is weak and inaccurate, accounting for relational information significantly improves clustering performance. Relational information also helps to detect meaningful groups in real-world datasets that do not fit the original data-distribution assumptions. Additionally, we extend the model to integrate prior knowledge of experts' accuracy and discuss circumstances in which the use of this knowledge is beneficial.

Breno Serrano, Thibaut Vidal

The Degree-Corrected Stochastic Block Model (DCSBM) is a popular model to generate random graphs with community structure given an expected degree sequence. The standard approach of community detection based on the DCSBM is to search for the model parameters that are the most likely to have produced the observed network data through maximum likelihood estimation (MLE). Current techniques for the MLE problem are heuristics, and therefore do not guarantee convergence to the optimum. We present mathematical programming formulations and exact solution methods that can provably find the model parameters and community assignments of maximum likelihood given an observed graph. We compare these exact methods with classical heuristic algorithms based on expectation-maximization (EM). The solutions given by exact methods give us a principled way of measuring the experimental performance of classical heuristics and comparing different variations thereof.

Daniel Gribel, Thibaut Vidal, Michel Gendreau

Stochastic block models (SBMs) are often used to find assortative community structures in networks, such that the probability of connections within communities is higher than in between communities. However, classic SBMs are not limited to assortative structures. In this study, we discuss the implications of this model-inherent indifference towards assortativity or disassortativity, and show that this characteristic can lead to undesirable outcomes for networks which are presupposedy assortative but which contain a reduced amount of information. To circumvent this issue, we introduce a constrained SBM that imposes strong assortativity constraints, along with efficient algorithmic approaches to solve it. These constraints significantly boost community recovery capabilities in regimes that are close to the information-theoretic threshold. They also permit to identify structurally-different communities in networks representing cerebral-cortex activity regions.

Thibaut Vidal, Toni Pacheco, Maximilian Schiffer

The use of machine learning algorithms in finance, medicine, and criminal justice can deeply impact human lives. As a consequence, research into interpretable machine learning has rapidly grown in an attempt to better control and fix possible sources of mistakes and biases. Tree ensembles offer a good prediction quality in various domains, but the concurrent use of multiple trees reduces the interpretability of the ensemble. Against this background, we study born-again tree ensembles, i.e., the process of constructing a single decision tree of minimum size that reproduces the exact same behavior as a given tree ensemble in its entire feature space. To find such a tree, we develop a dynamic-programming based algorithm that exploits sophisticated pruning and bounding rules to reduce the number of recursive calls. This algorithm generates optimal born-again trees for many datasets of practical interest, leading to classifiers which are typically simpler and more interpretable without any other form of compromise.

Florian Arnold, Ítalo Santana, Kenneth Sörensen et al.

We introduce pattern injection local search (PILS), an optimization strategy that uses pattern mining to explore high-order local-search neighborhoods, and illustrate its application on the vehicle routing problem. PILS operates by storing a limited number of frequent patterns from elite solutions. During the local search, each pattern is used to define one move in which 1) incompatible edges are disconnected, 2) the edges defined by the pattern are reconnected, and 3) the remaining solution fragments are optimally reconnected. Each such move is accepted only in case of solution improvement. As visible in our experiments, this strategy results in a new paradigm of local search, which complements and enhances classical search approaches in a controllable amount of computational time. We demonstrate that PILS identifies useful high-order moves (e.g., 9-opt and 10-opt) which would otherwise not be found by enumeration, and that it significantly improves the performance of state-of-the-art population-based and neighborhood-centered metaheuristics.

Jordana Mecler, Anand Subramanian, Thibaut Vidal

The job sequencing and tool switching problem (SSP) has been extensively studied in the field of operations research, due to its practical relevance and methodological interest. Given a machine that can load a limited amount of tools simultaneously and a number of jobs that require a subset of the available tools, the SSP seeks a job sequence that minimizes the number of tool switches in the machine. To solve this problem, we propose a simple and efficient hybrid genetic search based on a generic solution representation, a tailored decoding operator, efficient local searches and diversity management techniques. To guide the search, we introduce a secondary objective designed to break ties. These techniques allow to explore structurally different solutions and escape local optima. As shown in our computational experiments on classical benchmark instances, our algorithm significantly outperforms all previous approaches while remaining simple to apprehend and easy to implement. We finally report results on a new set of larger instances to stimulate future research and comparative analyses.

Thibaut Vidal, Gilbert Laporte, Piotr Matl

Vehicle routing problems have been the focus of extensive research over the past sixty years, driven by their economic importance and their theoretical interest. The diversity of applications has motivated the study of a myriad of problem variants with different attributes. In this article, we provide a concise overview of existing and emerging problem variants. Models are typically refined along three lines: considering more relevant objectives and performance metrics, integrating vehicle routing evaluations with other tactical decisions, and capturing fine-grained yet essential aspects of modern supply chains. We organize the main problem attributes within this structured framework. We discuss recent research directions and pinpoint current shortcomings, recent successes, and emerging challenges.

Mayra Albuquerque, Thibaut Vidal

A minimum dominating set in a graph is a minimum set of vertices such that every vertex of the graph either belongs to it, or is adjacent to one vertex of this set. This mathematical object is of high relevance in a number of applications related to social networks analysis, design of wireless networks, coding theory, and data mining, among many others. When vertex weights are given, minimizing the total weight of the dominating set gives rise to a problem variant known as the minimum weight dominating set problem. To solve this problem, we introduce a hybrid matheuristic combining a tabu search with an integer programming solver. The latter is used to solve subproblems in which only a fraction of the decision variables, selected relatively to the search history, are left free while the others are fixed. Moreover, we introduce an adaptive penalty to promote the exploration of intermediate infeasible solutions during the search, enhance the algorithm with perturbations and node elimination procedures, and exploit richer neighborhood classes. Extensive experimental analyses on a variety of instance classes demonstrate the good performance of the algorithm, and the contribution of each component in the success of the search is analyzed.

Daniel Gribel, Thibaut Vidal

Minimum sum-of-squares clustering (MSSC) is a widely used clustering model, of which the popular K-means algorithm constitutes a local minimizer. It is well known that the solutions of K-means can be arbitrarily distant from the true MSSC global optimum, and dozens of alternative heuristics have been proposed for this problem. However, no other algorithm has been predominantly adopted in the literature. This may be related to differences of computational effort, or to the assumption that a near-optimal solution of the MSSC has only a marginal impact on clustering validity. In this article, we dispute this belief. We introduce an efficient population-based metaheuristic that uses K-means as a local search in combination with problem-tailored crossover, mutation, and diversification operators. This algorithm can be interpreted as a multi-start K-means, in which the initial center positions are carefully sampled based on the search history. The approach is scalable and accurate, outperforming all recent state-of-the-art algorithms for MSSC in terms of solution quality, measured by the depth of local minima. This enhanced accuracy leads to clusters which are significantly closer to the ground truth than those of other algorithms, for overlapping Gaussian-mixture datasets with a large number of features. Therefore, improved global optimization methods appear to be essential to better exploit the MSSC model in high dimension.

Túlio A. M. Toffolo, Thibaut Vidal, Tony Wauters

We investigate a structural decomposition for the capacitated vehicle routing problem (CVRP) based on vehicle-to-customer "assignment" and visits "sequencing" decision variables. We show that an heuristic search focused on assignment decisions with a systematic optimal choice of sequences (using Concorde TSP solver) during each move evaluation is promising but requires a prohibitive computational effort. We therefore introduce an intermediate search space, based on the dynamic programming procedure of Balas & Simonetti, which finds a good compromise between intensification and computational efficiency. A variety of speed-up techniques are proposed for a fast exploration: neighborhood reductions, dynamic move filters, memory structures, and concatenation techniques. Finally, a tunneling strategy is designed to reshape the search space as the algorithm progresses. The combination of these techniques within a classical local search, as well as in the unified hybrid genetic search (UHGS) leads to significant improvements of solution accuracy. New best solutions are found for surprisingly small instances with as few as 256 customers. These solutions had not been attained up to now with classic neighborhoods. Overall, this research permits to better evaluate the respective impact of sequence and assignment optimization, proposes new ways of combining the optimization of these two decision sets, and opens promising research perspectives for the CVRP and its variants.

Matheus Nohra Haddad, Rafael Martinelli, Thibaut Vidal et al.

We consider the multi-vehicle one-to-one pickup and delivery problem with split loads, a NP-hard problem linked with a variety of applications for bulk product transportation, bike-sharing systems and inventory re-balancing. This problem is notoriously difficult due to the interaction of two challenging vehicle routing attributes, "pickups and deliveries" and "split deliveries". This possibly leads to optimal solutions of a size that grows exponentially with the instance size, containing multiple visits per customer pair, even in the same route. To solve this problem, we propose an iterated local search metaheuristic as well as a branch-and-price algorithm. The core of the metaheuristic consists of a new large neighborhood search, which reduces the problem of finding the best insertion combination of a pickup and delivery pair into a route (with possible splits) to a resource-constrained shortest path and knapsack problem. Similarly, the branch-and-price algorithm uses sophisticated labeling techniques, route relaxations, pre-processing and branching rules for an efficient resolution. Our computational experiments on classical single-vehicle instances demonstrate the excellent performance of the metaheuristic, which produces new best known solutions for 92 out of 93 test instances, and outperforms all previous algorithms. Experimental results on new multi-vehicle instances with distance constraints are also reported. The branch-and-price algorithm produces optimal solutions for instances with up to 20 pickup-and-delivery pairs, and very accurate solutions are found by the metaheuristic.

Thibaut Vidal, Maria Battarra, Anand Subramanian et al.

The Clustered Vehicle Routing Problem (CluVRP) is a variant of the Capacitated Vehicle Routing Problem in which customers are grouped into clusters. Each cluster has to be visited once, and a vehicle entering a cluster cannot leave it until all customers have been visited. This article presents two alternative hybrid metaheuristic algorithms for the CluVRP. The first algorithm is based on an Iterated Local Search algorithm, in which only feasible solutions are explored and problem-specific local search moves are utilized. The second algorithm is a Hybrid Genetic Search, for which the shortest Hamiltonian path between each pair of vertices within each cluster should be precomputed. Using this information, a sequence of clusters can be used as a solution representation and large neighborhoods can be efficiently explored by means of bi-directional dynamic programming, sequence concatenations, by using appropriate data structures. Extensive computational experiments are performed on benchmark instances from the literature, as well as new large scale ones. Recommendations on promising algorithm choices are provided relatively to average cluster size.