Michele Lombardi

Mattia Silvestri, Senne Berden, Jayanta Mandi et al.

Many real-world optimization problems contain parameters that are unknown before deployment time, either due to stochasticity or to lack of information (e.g., demand or travel times in delivery problems). A common strategy in such cases is to estimate said parameters via machine learning (ML) models trained to minimize the prediction error, which however is not necessarily aligned with the downstream task-level error. The decision-focused learning (DFL) paradigm overcomes this limitation by training to directly minimize a task loss, e.g. regret. Since the latter has non-informative gradients for combinatorial problems, state-of-the-art DFL methods introduce surrogates and approximations that enable training. But these methods exploit specific assumptions about the problem structures (e.g., convex or linear problems, unknown parameters only in the objective function). We propose an alternative method that makes no such assumptions, it combines stochastic smoothing with score function gradient estimation which works on any task loss. This opens up the use of DFL methods to nonlinear objectives, uncertain parameters in the problem constraints, and even two-stage stochastic optimization. Experiments show that it typically requires more epochs, but that it is on par with specialized methods and performs especially well for the difficult case of problems with uncertainty in the constraints, in terms of solution quality, scalability, or both.

Stefano Teso, Laurens Bliek, Andrea Borghesi et al.

It is increasingly common to solve combinatorial optimisation problems that are partially-specified. We survey the case where the objective function or the relations between variables are not known or are only partially specified. The challenge is to learn them from available data, while taking into account a set of hard constraints that a solution must satisfy, and that solving the optimisation problem (esp. during learning) is computationally very demanding. This paper overviews four seemingly unrelated approaches, that can each be viewed as learning the objective function of a hard combinatorial optimisation problem: 1) surrogate-based optimisation, 2) empirical model learning, 3) decision-focused learning (`predict + optimise'), and 4) structured-output prediction. We formalise each learning paradigm, at first in the ways commonly found in the literature, and then bring the formalisations together in a compatible way using regret. We discuss the differences and interactions between these frameworks, highlight the opportunities for cross-fertilization and survey open directions.

Mattia Silvestri, Allegra De Filippo, Michele Lombardi et al.

The interplay between Machine Learning (ML) and Constrained Optimization (CO) has recently been the subject of increasing interest, leading to a new and prolific research area covering (e.g.) Decision Focused Learning and Constrained Reinforcement Learning. Such approaches strive to tackle complex decision problems under uncertainty over multiple stages, involving both explicit (cost function, constraints) and implicit knowledge (from data), and possibly subject to execution time restrictions. While a good degree of success has been achieved, the existing methods still have limitations in terms of both applicability and effectiveness. For problems in this class, we propose UNIFY, a unified framework to design a solution policy for complex decision-making problems. Our approach relies on a clever decomposition of the policy in two stages, namely an unconstrained ML model and a CO problem, to take advantage of the strength of each approach while compensating for its weaknesses. With a little design effort, UNIFY can generalize several existing approaches, thus extending their applicability. We demonstrate the method effectiveness on two practical problems, namely an Energy Management System and the Set Multi-cover with stochastic coverage requirements. Finally, we highlight some current challenges of our method and future research directions that can benefit from the cross-fertilization of the two fields.

Mattia Silvestri, Federico Baldo, Eleonora Misino et al.

In the last decade, the scientific community has devolved its attention to the deployment of data-driven approaches in scientific research to provide accurate and reliable analysis of a plethora of phenomena. Most notably, Physics-informed Neural Networks and, more recently, Universal Differential Equations (UDEs) proved to be effective both in system integration and identification. However, there is a lack of an in-depth analysis of the proposed techniques. In this work, we make a contribution by testing the UDE framework in the context of Ordinary Differential Equations (ODEs) discovery. In our analysis, performed on two case studies, we highlight some of the issues arising when combining data-driven approaches and numerical solvers, and we investigate the importance of the data collection process. We believe that our analysis represents a significant contribution in investigating the capabilities and limitations of Physics-informed Machine Learning frameworks.

Lorenzo Cellini, Antonio Macaluso, Michele Lombardi

The bin packing is a well-known NP-Hard problem in the domain of artificial intelligence, posing significant challenges in finding efficient solutions. Conversely, recent advancements in quantum technologies have shown promising potential for achieving substantial computational speedup, particularly in certain problem classes, such as combinatorial optimization. In this study, we introduce QAL-BP, a novel Quadratic Unconstrained Binary Optimization (QUBO) formulation designed specifically for bin packing and suitable for quantum computation. QAL-BP utilizes the Augmented Lagrangian method to incorporate the bin packing constraints into the objective function while also facilitating an analytical estimation of heuristic, but empirically robust, penalty multipliers. This approach leads to a more versatile and generalizable model that eliminates the need for empirically calculating instance-dependent Lagrangian coefficients, a requirement commonly encountered in alternative QUBO formulations for similar problems. To assess the effectiveness of our proposed approach, we conduct experiments on a set of bin packing instances using a real Quantum Annealing device. Additionally, we compare the results with those obtained from two different classical solvers, namely simulated annealing and Gurobi. The experimental findings not only confirm the correctness of the proposed formulation but also demonstrate the potential of quantum computation in effectively solving the bin packing problem, particularly as more reliable quantum technology becomes available.

Samuele Marro, Michele Lombardi

In the context of adversarial robustness, we make three strongly related contributions. First, we prove that while attacking ReLU classifiers is $\mathit{NP}$-hard, ensuring their robustness at training time is $Σ^2_P$-hard (even on a single example). This asymmetry provides a rationale for the fact that robust classifications approaches are frequently fooled in the literature. Second, we show that inference-time robustness certificates are not affected by this asymmetry, by introducing a proof-of-concept approach named Counter-Attack (CA). Indeed, CA displays a reversed asymmetry: running the defense is $\mathit{NP}$-hard, while attacking it is $Σ_2^P$-hard. Finally, motivated by our previous result, we argue that adversarial attacks can be used in the context of robustness certification, and provide an empirical evaluation of their effectiveness. As a byproduct of this process, we also release UG100, a benchmark dataset for adversarial attacks.

Luca Domeniconi, Alessandra Stramiglio, Michele Lombardi et al.

Class attribution maps (CAMs) provide local explanations for the decisions of convolutional neural networks. While widely used in practice, the evaluation of CAMs remains challenging due to the lack of ground-truth explanations, making it difficult to evaluate the soundness of existing metrics. Independently, most commonly used CAM methods produce low-resolution attribution maps, which limits their usefulness for detailed interpretability. To address the evaluation challenge, we introduce a synthetic dataset with ground-truth attributions that enables a rigorous comparison of CAM evaluation metrics. Using this dataset, we analyze existing metrics and propose ARCC, a new composite metric that more reliably identifies faithful explanations. To address the low resolution issue, we introduce RefineCAM, a method that produces high-resolution attribution maps by aggregating CAMs across multiple network layers. Our results show that RefineCAM consistently outperforms existing methods according to the proposed evaluation.

Matteo Francobaldi, Michele Lombardi

Despite the extent of recent advances in Machine Learning (ML) and Neural Networks, providing formal guarantees on the behavior of these systems is still an open problem, and a crucial requirement for their adoption in regulated or safety-critical scenarios. We consider the task of training differentiable ML models guaranteed to satisfy designer-chosen properties, stated as input-output implications. This is very challenging, due to the computational complexity of rigorously verifying and enforcing compliance in modern neural models. We provide an innovative approach based on three components: 1) a general, simple architecture enabling efficient verification with a conservative semantic; 2) a rigorous training algorithm based on the Projected Gradient Method; 3) a formulation of the problem of searching for strong counterexamples. The proposed framework, being only marginally affected by model complexity, scales well to practical applications, and produces models that provide full property satisfaction guarantees. We evaluate our approach on properties defined by linear inequalities in regression, and on mutually exclusive classes in multilabel classification. Our approach is competitive with a baseline that includes property enforcement during preprocessing, i.e. on the training data, as well as during postprocessing, i.e. on the model predictions. Finally, our contributions establish a framework that opens up multiple research directions and potential improvements.

Gaetano Signorelli, Michele Lombardi

Decision support systems often rely on solving complex optimization problems that may require to estimate uncertain parameters beforehand. Recent studies have shown how using traditionally trained estimators for this task can lead to suboptimal solutions. Using the actual decision cost as a loss function (called Decision Focused Learning) can address this issue, but with a severe loss of scalability at training time. To address this issue, we propose an acceleration method based on replacing costly loss function evaluations with an efficient surrogate. Unlike previously defined surrogates, our approach relies on unbiased estimators reducing the risk of spurious local optima and can provide information on its local confidence allowing one to switch to a fallback method when needed. Furthermore, the surrogate is designed for a black-box setting, which enables compensating for simplifications in the optimization model and account- ing for recourse actions during cost computation. In our results, the method reduces costly inner solver calls, with a solution quality comparable to other state-of-the-art techniques.

Matteo Francobaldi, Michele Lombardi, Andrea Lodi

Artificial Intelligence systems are increasingly deployed in settings where ensuring robustness, fairness, or domain-specific properties is essential for regulation compliance and alignment with human values. However, especially on Neural Networks, property enforcement is very challenging, and existing methods are limited to specific constraints or local properties (defined around datapoints), or fail to provide full guarantees. We tackle these limitations by extending SMiLE, a recently proposed enforcement framework for NNs, to support global relational properties (defined over the entire input space). The proposed approach scales well with model complexity, accommodates general properties and backbones, and provides full satisfaction guarantees. We evaluate SMiLE on monotonicity, global robustness, and individual fairness, on synthetic and real data, for regression and classification tasks. Our approach is competitive with property-specific baselines in terms of accuracy and runtime, and strictly superior in terms of generality and level of guarantees. Overall, our results emphasize the potential of the SMiLE framework as a platform for future research and applications.

Samuele Marro, Davide Evangelista, X. Angelo Huang et al. · oxford

Language is typically modelled with discrete sequences. However, the most successful approaches to language modelling, namely neural networks, are continuous and smooth function approximators. In this work, we show that Transformer-based language models implicitly learn to represent sentences as continuous-time functions defined over a continuous input space. This phenomenon occurs in most state-of-the-art Large Language Models (LLMs), including Llama2, Llama3, Phi3, Gemma, Gemma2, and Mistral, and suggests that LLMs reason about language in ways that fundamentally differ from humans. Our work formally extends Transformers to capture the nuances of time and space continuity in both input and output space. Our results challenge the traditional interpretation of how LLMs understand language, with several linguistic and engineering implications.

Gaetano Signorelli, Michele Lombardi

The problem of ensuring constraints satisfaction on the output of machine learning models is critical for many applications, especially in safety-critical domains. Modern approaches rely on penalty-based methods at training time, which do not guarantee to avoid constraints violations; or constraint-specific model architectures (e.g., for monotonocity); or on output projection, which requires to solve an optimization problem that might be computationally demanding. We present the Hypersherical Constrained Representation, a novel method to enforce constraints in the output space for convex and bounded feasibility regions (generalizable to star domains). Our method operates on a different representation system, where Euclidean coordinates are converted into hyperspherical coordinates relative to the constrained region, which can only inherently represent feasible points. Experiments on a synthetic and a real-world dataset show that our method has predictive performance comparable to the other approaches, can guarantee 100% constraint satisfaction, and has a minimal computational cost at inference time.

Luca Giuliani, Michele Lombardi

The Hirschfeld-Gebelein-Rényi (HGR) correlation coefficient is an extension of Pearson's correlation that is not limited to linear correlations, with potential applications in algorithmic fairness, scientific analysis, and causal discovery. Recently, novel algorithms to estimate HGR in a differentiable manner have been proposed to facilitate its use as a loss regularizer in constrained machine learning applications. However, the inherent uncomputability of HGR requires a bias-variance trade-off, which can possibly compromise the robustness of the proposed methods, hence raising technical concerns if applied in real-world scenarios. We introduce a novel computational approach for HGR that relies on user-configurable polynomial kernels, offering greater robustness compared to previous methods and featuring a faster yet almost equally effective restriction. Our approach provides significant advantages in terms of robustness and determinism, making it a more reliable option for real-world applications. Moreover, we present a brief experimental analysis to validate the applicability of our approach within a constrained machine learning framework, showing that its computation yields an insightful subgradient that can serve as a loss regularizer.

Alberto Luise, Michele Lombardi, Florent Teichteil Koenigsbuch

This paper explores the combination of Reinforcement Learning (RL) and search-based path planners to speed up the optimization of flight paths for airliners, where in case of emergency a fast route re-calculation can be crucial. The fundamental idea is to train an RL Agent to pre-compute near-optimal paths based on location and atmospheric data and use those at runtime to constrain the underlying path planning solver and find a solution within a certain distance from the initial guess. The approach effectively reduces the size of the solver's search space, significantly speeding up route optimization. Although global optimality is not guaranteed, empirical results conducted with Airbus aircraft's performance models show that fuel consumption remains nearly identical to that of an unconstrained solver, with deviations typically within 1%. At the same time, computation speed can be improved by up to 50% as compared to using a conventional solver alone.

Luca Giuliani, Eleonora Misino, Michele Lombardi

We make two contributions in the field of AI fairness over continuous protected attributes. First, we show that the Hirschfeld-Gebelein-Renyi (HGR) indicator (the only one currently available for such a case) is valuable but subject to a few crucial limitations regarding semantics, interpretability, and robustness. Second, we introduce a family of indicators that are: 1) complementary to HGR in terms of semantics; 2) fully interpretable and transparent; 3) robust over finite samples; 4) configurable to suit specific applications. Our approach also allows us to define fine-grained constraints to permit certain types of dependence and forbid others selectively. By expanding the available options for continuous protected attributes, our approach represents a significant contribution to the area of fair artificial intelligence.

Federico Baldo, Lorenzo Dall'Olio, Mattia Ceccarelli et al.

The advent of the coronavirus pandemic has sparked the interest in predictive models capable of forecasting virus-spreading, especially for boosting and supporting decision-making processes. In this paper, we will outline the main Deep Learning approaches aimed at predicting the spreading of a disease in space and time. The aim is to show the emerging trends in this area of research and provide a general perspective on the possible strategies to approach this problem. In doing so, we will mainly focus on two macro-categories: classical Deep Learning approaches and Hybrid models. Finally, we will discuss the main advantages and disadvantages of different models, and underline the most promising development directions to improve these approaches.

Maxime Mulamba, Jayanta Mandi, Michelangelo Diligenti et al.

Many decision-making processes involve solving a combinatorial optimization problem with uncertain input that can be estimated from historic data. Recently, problems in this class have been successfully addressed via end-to-end learning approaches, which rely on solving one optimization problem for each training instance at every epoch. In this context, we provide two distinct contributions. First, we use a Noise Contrastive approach to motivate a family of surrogate loss functions, based on viewing non-optimal solutions as negative examples. Second, we address a major bottleneck of all predict-and-optimize approaches, i.e. the need to frequently recompute optimal solutions at training time. This is done via a solver-agnostic solution caching scheme, and by replacing optimization calls with a lookup in the solution cache. The method is formally based on an inner approximation of the feasible space and, combined with a cache lookup strategy, provides a controllable trade-off between training time and accuracy of the loss approximation. We empirically show that even a very slow growth rate is enough to match the quality of state-of-the-art methods, at a fraction of the computational cost.

Michele Lombardi, Federico Baldo, Andrea Borghesi et al.

Regularization-based approaches for injecting constraints in Machine Learning (ML) were introduced to improve a predictive model via expert knowledge. We tackle the issue of finding the right balance between the loss (the accuracy of the learner) and the regularization term (the degree of constraint satisfaction). The key results of this paper is the formal demonstration that this type of approach cannot guarantee to find all optimal solutions. In particular, in the non-convex case there might be optima for the constrained problem that do not correspond to any multiplier value.

Fabrizio Detassis, Michele Lombardi, Michela Milano

Adding constraint support in Machine Learning has the potential to address outstanding issues in data-driven AI systems, such as safety and fairness. Existing approaches typically apply constrained optimization techniques to ML training, enforce constraint satisfaction by adjusting the model design, or use constraints to correct the output. Here, we investigate a different, complementary, strategy based on "teaching" constraint satisfaction to a supervised ML method via the direct use of a state-of-the-art constraint solver: this enables taking advantage of decades of research on constrained optimization with limited effort. In practice, we use a decomposition scheme alternating master steps (in charge of enforcing the constraints) and learner steps (where any supervised ML model and training algorithm can be employed). The process leads to approximate constraint satisfaction in general, and convergence properties are difficult to establish; despite this fact, we found empirically that even a naïve setup of our approach performs well on ML tasks with fairness constraints, and on classical datasets with synthetic constraints.

Mattia Silvestri, Michele Lombardi, Michela Milano

Given enough data, Deep Neural Networks (DNNs) are capable of learning complex input-output relations with high accuracy. In several domains, however, data is scarce or expensive to retrieve, while a substantial amount of expert knowledge is available. It seems reasonable that if we can inject this additional information in the DNN, we could ease the learning process. One such case is that of Constraint Problems, for which declarative approaches exists and pure ML solutions have obtained mixed success. Using a classical constrained problem as a case study, we perform controlled experiments to probe the impact of progressively adding domain and empirical knowledge in the DNN. Our results are very encouraging, showing that (at least in our setup) embedding domain knowledge at training time can have a considerable effect and that a small amount of empirical knowledge is sufficient to obtain practically useful results.

Andrea Borghesi, Federico Baldo, Michele Lombardi et al.

Machine Learning (ML) models are very effective in many learning tasks, due to the capability to extract meaningful information from large data sets. Nevertheless, there are learning problems that cannot be easily solved relying on pure data, e.g. scarce data or very complex functions to be approximated. Fortunately, in many contexts domain knowledge is explicitly available and can be used to train better ML models. This paper studies the improvements that can be obtained by integrating prior knowledge when dealing with a non-trivial learning task, namely precision tuning of transprecision computing applications. The domain information is injected in the ML models in different ways: I) additional features, II) ad-hoc graph-based network topology, III) regularization schemes. The results clearly show that ML models exploiting problem-specific information outperform the purely data-driven ones, with an average accuracy improvement around 38%.

Ferdinando Fioretto, Pascal Van Hentenryck, Terrence WK Mak et al.

This paper explores the potential of Lagrangian duality for learning applications that feature complex constraints. Such constraints arise in many science and engineering domains, where the task amounts to learning optimization problems which must be solved repeatedly and include hard physical and operational constraints. The paper also considers applications where the learning task must enforce constraints on the predictor itself, either because they are natural properties of the function to learn or because it is desirable from a societal standpoint to impose them. This paper demonstrates experimentally that Lagrangian duality brings significant benefits for these applications. In energy domains, the combination of Lagrangian duality and deep learning can be used to obtain state-of-the-art results to predict optimal power flows, in energy systems, and optimal compressor settings, in gas networks. In transprecision computing, Lagrangian duality can complement deep learning to impose monotonicity constraints on the predictor without sacrificing accuracy. Finally, Lagrangian duality can be used to enforce fairness constraints on a predictor and obtain state-of-the-art results when minimizing disparate treatments.

Andrea Borghesi, Andrea Bartolini, Michele Lombardi et al.

Anomaly detection in supercomputers is a very difficult problem due to the big scale of the systems and the high number of components. The current state of the art for automated anomaly detection employs Machine Learning methods or statistical regression models in a supervised fashion, meaning that the detection tool is trained to distinguish among a fixed set of behaviour classes (healthy and unhealthy states). We propose a novel approach for anomaly detection in High Performance Computing systems based on a Machine (Deep) Learning technique, namely a type of neural network called autoencoder. The key idea is to train a set of autoencoders to learn the normal (healthy) behaviour of the supercomputer nodes and, after training, use them to identify abnormal conditions. This is different from previous approaches which where based on learning the abnormal condition, for which there are much smaller datasets (since it is very hard to identify them to begin with). We test our approach on a real supercomputer equipped with a fine-grained, scalable monitoring infrastructure that can provide large amount of data to characterize the system behaviour. The results are extremely promising: after the training phase to learn the normal system behaviour, our method is capable of detecting anomalies that have never been seen before with a very good accuracy (values ranging between 88% and 96%).

Michele Lombardi, Michela Milano

In the past few years, the area of Machine Learning (ML) has witnessed tremendous advancements, becoming a pervasive technology in a wide range of applications. One area that can significantly benefit from the use of ML is Combinatorial Optimization. The three pillars of constraint satisfaction and optimization problem solving, i.e., modeling, search, and optimization, can exploit ML techniques to boost their accuracy, efficiency and effectiveness. In this survey we focus on the modeling component, whose effectiveness is crucial for solving the problem. The modeling activity has been traditionally shaped by optimization and domain experts, interacting to provide realistic results. Machine Learning techniques can tremendously ease the process, and exploit the available data to either create models or refine expert-designed ones. In this survey we cover approaches that have been recently proposed to enhance the modeling process by learning either single constraints, objective functions, or the whole model. We highlight common themes to multiple approaches and draw connections with related fields of research.

Sascha Van Cauwelaert, Michele Lombardi, Pierre Schaus

In Operation Research, practical evaluation is essential to validate the efficacy of optimization approaches. This paper promotes the usage of performance profiles as a standard practice to visualize and analyze experimental results. It introduces a Web tool to construct and export performance profiles as SVG or HTML files. In addition, the application relies on a methodology to estimate the benefit of hypothetical solver improvements. Therefore, the tool allows one to employ what-if analysis to screen possible research directions, and identify those having the best potential. The approach is showcased on two Operation Research technologies: Constraint Programming and Mixed Integer Linear Programming.