Ş. İlker Birbil

Donato Maragno, Jannis Kurtz, Tabea E. Röber et al.

Counterfactual explanations play an important role in detecting bias and improving the explainability of data-driven classification models. A counterfactual explanation (CE) is a minimal perturbed data point for which the decision of the model changes. Most of the existing methods can only provide one CE, which may not be achievable for the user. In this work we derive an iterative method to calculate robust CEs, i.e. CEs that remain valid even after the features are slightly perturbed. To this end, our method provides a whole region of CEs allowing the user to choose a suitable recourse to obtain a desired outcome. We use algorithmic ideas from robust optimization and prove convergence results for the most common machine learning methods including logistic regression, decision trees, random forests, and neural networks. Our experiments show that our method can efficiently generate globally optimal robust CEs for a variety of common data sets and classification models.

Giovanni Cinà, Daniel Fernandez-Llaneza, Ludovico Deponte et al.

Feature attribution methods have become a staple method to disentangle the complex behavior of black box models. Despite their success, some scholars have argued that such methods suffer from a serious flaw: they do not allow a reliable interpretation in terms of human concepts. Simply put, visualizing an array of feature contributions is not enough for humans to conclude something about a model's internal representations, and confirmation bias can trick users into false beliefs about model behavior. We argue that a structured approach is required to test whether our hypotheses on the model are confirmed by the feature attributions. This is what we call the "semantic match" between human concepts and (sub-symbolic) explanations. Building on the conceptual framework put forward in Cinà et al. [2023], we propose a structured approach to evaluate semantic match in practice. We showcase the procedure in a suite of experiments spanning tabular and image data, and show how the assessment of semantic match can give insight into both desirable (e.g., focusing on an object relevant for prediction) and undesirable model behaviors (e.g., focusing on a spurious correlation). We couple our experimental results with an analysis on the metrics to measure semantic match, and argue that this approach constitutes the first step towards resolving the issue of confirmation bias in XAI.

Giovanni Cinà, Tabea E. Röber, Rob Goedhart et al.

The recent spike in certified Artificial Intelligence (AI) tools for healthcare has renewed the debate around adoption of this technology. One thread of such debate concerns Explainable AI (XAI) and its promise to render AI devices more transparent and trustworthy. A few voices active in the medical AI space have expressed concerns on the reliability of Explainable AI techniques and especially feature attribution methods, questioning their use and inclusion in guidelines and standards. Despite valid concerns, we argue that existing criticism on the viability of post-hoc local explainability methods throws away the baby with the bathwater by generalizing a problem that is specific to image data. We begin by characterizing the problem as a lack of semantic match between explanations and human understanding. To understand when feature importance can be used reliably, we introduce a distinction between feature importance of low- and high-level features. We argue that for data types where low-level features come endowed with a clear semantics, such as tabular data like Electronic Health Records (EHRs), semantic match can be obtained, and thus feature attribution methods can still be employed in a meaningful and useful way. Finally, we sketch a procedure to test whether semantic match has been achieved.

Donato Maragno, Tabea E. Röber, Ilker Birbil

To increase the adoption of counterfactual explanations in practice, several criteria that these should adhere to have been put forward in the literature. We propose counterfactual explanations using optimization with constraint learning (CE-OCL), a generic and flexible approach that addresses all these criteria and allows room for further extensions. Specifically, we discuss how we can leverage an optimization with constraint learning framework for the generation of counterfactual explanations, and how components of this framework readily map to the criteria. We also propose two novel modeling approaches to address data manifold closeness and diversity, which are two key criteria for practical counterfactual explanations. We test CE-OCL on several datasets and present our results in a case study. Compared against the current state-of-the-art methods, CE-OCL allows for more flexibility and has an overall superior performance in terms of several evaluation metrics proposed in related work.

Esther Julien, Krzysztof Postek, Ş. İlker Birbil

Two-stage robust optimization problems constitute one of the hardest optimization problem classes. One of the solution approaches to this class of problems is K-adaptability. This approach simultaneously seeks the best partitioning of the uncertainty set of scenarios into K subsets, and optimizes decisions corresponding to each of these subsets. In general case, it is solved using the K-adaptability branch-and-bound algorithm, which requires exploration of exponentially-growing solution trees. To accelerate finding high-quality solutions in such trees, we propose a machine learning-based node selection strategy. In particular, we construct a feature engineering scheme based on general two-stage robust optimization insights that allows us to train our machine learning tool on a database of resolved B&B trees, and to apply it as-is to problems of different sizes and/or types. We experimentally show that using our learned node selection strategy outperforms a vanilla, random node selection strategy when tested on problems of the same type as the training problems, also in case the K-value or the problem size differs from the training ones.

Barış Alparslan, Sinan Yıldırım, Ş. İlker Birbil

We propose a novel Bayesian inference framework for distributed differentially private linear regression. We consider a distributed setting where multiple parties hold parts of the data and share certain summary statistics of their portions in privacy-preserving noise. We develop a novel generative statistical model for privately shared statistics, which exploits a useful distributional relation between the summary statistics of linear regression. Bayesian estimation of the regression coefficients is conducted mainly using Markov chain Monte Carlo algorithms, while we also provide a fast version to perform Bayesian estimation in one iteration. The proposed methods have computational advantages over their competitors. We provide numerical results on both real and simulated data, which demonstrate that the proposed algorithms provide well-rounded estimation and prediction.

Giovanni Cinà, Tabea Röber, Rob Goedhart et al.

The recent spike in certified Artificial Intelligence (AI) tools for healthcare has renewed the debate around adoption of this technology. One thread of such debate concerns Explainable AI and its promise to render AI devices more transparent and trustworthy. A few voices active in the medical AI space have expressed concerns on the reliability of Explainable AI techniques, questioning their use and inclusion in guidelines and standards. Revisiting such criticisms, this article offers a balanced and comprehensive perspective on the utility of Explainable AI, focusing on the specificity of clinical applications of AI and placing them in the context of healthcare interventions. Against its detractors and despite valid concerns, we argue that the Explainable AI research program is still central to human-machine interaction and ultimately our main tool against loss of control, a danger that cannot be prevented by rigorous clinical validation alone.

Segev Wasserkrug, Leonard Boussioux, Dick den Hertog et al.

Significantly simplifying the creation of optimization models for real-world business problems has long been a major goal in applying mathematical optimization more widely to important business and societal decisions. The recent capabilities of Large Language Models (LLMs) present a timely opportunity to achieve this goal. Therefore, we propose research at the intersection of LLMs and optimization to create a Decision Optimization CoPilot (DOCP) - an AI tool designed to assist any decision maker, interacting in natural language to grasp the business problem, subsequently formulating and solving the corresponding optimization model. This paper outlines our DOCP vision and identifies several fundamental requirements for its implementation. We describe the state of the art through a literature survey and experiments using ChatGPT. We show that a) LLMs already provide substantial novel capabilities relevant to a DOCP, and b) major research challenges remain to be addressed. We also propose possible research directions to overcome these gaps. We also see this work as a call to action to bring together the LLM and optimization communities to pursue our vision, thereby enabling much more widespread improved decision-making.

Jannis Kurtz, Ş. İlker Birbil, Dick den Hertog

The concept of counterfactual explanations (CE) has emerged as one of the important concepts to understand the inner workings of complex AI systems. In this paper, we translate the idea of CEs to linear optimization and propose, motivate, and analyze three different types of CEs: strong, weak, and relative. While deriving strong and weak CEs appears to be computationally intractable, we show that calculating relative CEs can be done efficiently. By detecting and exploiting the hidden convex structure of the optimization problem that arises in the latter case, we show that obtaining relative CEs can be done in the same magnitude of time as solving the original linear optimization problem. This is confirmed by an extensive numerical experiment study on the NETLIB library.

T. E. Röber, R. Goedhart, S. İ. Birbil

Explainable AI (XAI) holds the promise of advancing the implementation and adoption of AI-based tools in practice, especially in high-stakes environments like healthcare. However, most of the current research lacks input from end users, and therefore their practical value is limited. To address this, we conducted semi-structured interviews with clinicians to discuss their thoughts, hopes, and concerns. Clinicians from our sample generally think positively about developing AI-based tools for clinical practice, but they have concerns about how these will fit into their workflow and how it will impact clinician-patient relations. We further identify training of clinicians on AI as a crucial factor for the success of AI in healthcare and highlight aspects clinicians are looking for in (X)AI-based tools. In contrast to other studies, we take on a holistic and exploratory perspective to identify general requirements for (X)AI products for healthcare before moving on to testing specific tools.

Elias Dubbeldam, Reza Mohammadi, Marit Schoonhoven et al.

Despite recent progress, deep learning methods for tabular data still struggle to compete with traditional tree-based models. A key challenge lies in modeling complex, dataset-specific feature interactions that are central to tabular data. Graph-based tabular deep learning (GTDL) methods aim to address this by representing features and their interactions as graphs. However, existing methods predominantly optimize predictive accuracy, neglecting accurate modeling of the graph structure. This position paper argues that GTDL should move beyond prediction-centric objectives and prioritize the explicit learning and evaluation of feature interactions. Using synthetic datasets with known ground-truth graph structures, we show that existing GTDL methods fail to recover meaningful feature interactions. Moreover, enforcing the true interaction structure improves predictive performance. This highlights the need for GTDL methods to prioritize quantitative evaluation and accurate structural learning. We call for a shift toward structure-aware modeling as a foundation for building GTDL systems that are not only accurate but also interpretable, trustworthy, and grounded in domain understanding.

Eren Mehmet Kıral, Nurşen Aydın, Ş. İlker Birbil

There is a growing need for investigating how machine learning models operate. With this work, we aim to understand trained machine learning models by questioning their data preferences. We propose a mathematical framework that allows us to probe trained models and identify their preferred samples in various scenarios including prediction-risky, parameter-sensitive, or model-contrastive samples. To showcase our framework, we pose these queries to a range of models trained on a range of classification and regression tasks, and receive answers in the form of generated data.

Daan Otto, Jannis Kurtz, S. Ilker Birbil

The surge of explainable artificial intelligence methods seeks to enhance transparency and explainability in machine learning models. At the same time, there is a growing demand for explaining decisions taken through complex algorithms used in mathematical optimization. However, current explanation methods do not take into account the structure of the underlying optimization problem, leading to unreliable outcomes. In response to this need, we introduce Coherent Local Explanations for Mathematical Optimization (CLEMO). CLEMO provides explanations for multiple components of optimization models, the objective value and decision variables, which are coherent with the underlying model structure. Our sampling-based procedure can provide explanations for the behavior of exact and heuristic solution algorithms. The effectiveness of CLEMO is illustrated by experiments for the shortest path problem, the knapsack problem, and the vehicle routing problem.

Hüseyin Tunç, Doğanay Özese, Ş. İlker Birbil et al.

Incorporating domain-specific constraints into machine learning models is essential for generating predictions that are both accurate and feasible in real-world applications. This paper introduces new methods for training Output-Constrained Regression Trees (OCRT), addressing the limitations of traditional decision trees in constrained multi-target regression tasks. We propose three approaches: M-OCRT, which uses split-based mixed integer programming to enforce constraints; E-OCRT, which employs an exhaustive search for optimal splits and solves constrained prediction problems at each decision node; and EP-OCRT, which applies post-hoc constrained optimization to tree predictions. To illustrate their potential uses in ensemble learning, we also introduce a random forest framework working under convex feasible sets. We validate the proposed methods through a computational study both on synthetic and industry-driven hierarchical time series datasets. Our results demonstrate that imposing constraints on decision tree training results in accurate and feasible predictions.

Ş. İlker Birbil, Sinan Yıldırım, Samet Çopur et al.

We propose a new regression algorithm that learns from a set of input-output pairs. Our algorithm is designed for populations where the relation between the input variables and the output variable exhibits a heterogeneous behavior across the predictor space. The algorithm starts with generating subsets that are concentrated around random points in the input space. This is followed by training a local predictor for each subset. Those predictors are then combined in a novel way to yield an overall predictor. We call this algorithm "LEarning with Subset Stacking" or LESS, due to its resemblance to the method of stacking regressors. We offer bagging and boosting variants of LESS and test against the state-of-the-art methods on several datasets. Our comparison shows that LESS is highly competitive.

S. Ilker Birbil, Ozgur Martin, Gonenc Onay et al.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the step length. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the step length but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

Donato Maragno, Holly Wiberg, Dimitris Bertsimas et al.

We establish a broad methodological foundation for mixed-integer optimization with learned constraints. We propose an end-to-end pipeline for data-driven decision making in which constraints and objectives are directly learned from data using machine learning, and the trained models are embedded in an optimization formulation. We exploit the mixed-integer optimization-representability of many machine learning methods, including linear models, decision trees, ensembles, and multi-layer perceptrons, which allows us to capture various underlying relationships between decisions, contextual variables, and outcomes. We also introduce two approaches for handling the inherent uncertainty of learning from data. First, we characterize a decision trust region using the convex hull of the observations, to ensure credible recommendations and avoid extrapolation. We efficiently incorporate this representation using column generation and propose a more flexible formulation to deal with low-density regions and high-dimensional datasets. Then, we propose an ensemble learning approach that enforces constraint satisfaction over multiple bootstrapped estimators or multiple algorithms. In combination with domain-driven components, the embedded models and trust region define a mixed-integer optimization problem for prescription generation. We implement this framework as a Python package (OptiCL) for practitioners. We demonstrate the method in both World Food Programme planning and chemotherapy optimization. The case studies illustrate the framework's ability to generate high-quality prescriptions as well as the value added by the trust region, the use of ensembles to control model robustness, the consideration of multiple machine learning methods, and the inclusion of multiple learned constraints.

Utku Karaca, Nursen Aydin, Sinan Yildirim et al.

This study examines a resource-sharing problem involving multiple parties that agree to use a set of capacities together. We start with modeling the whole problem as a mathematical program, where all parties are required to exchange information to obtain the optimal objective function value. This information bears private data from each party in terms of coefficients used in the mathematical program. Moreover, the parties also consider the individual optimal solutions as private. In this setting, the concern for the parties is the privacy of their data and their optimal allocations. We propose a two-step approach to meet the privacy requirements of the parties. In the first step, we obtain a reformulated model that is amenable to a decomposition scheme. Although this scheme eliminates almost all data exchanges, it does not provide a formal privacy guarantee. In the second step, we provide this guarantee with a locally differentially private algorithm, which does not need a trusted aggregator, at the expense of deviating slightly from the optimality. We provide bounds on this deviation and discuss the consequences of these theoretical results. We also propose a novel modification to increase the efficiency of the algorithm in terms of reducing the theoretical optimality gap. The study ends with a numerical experiment on a planning problem that demonstrates an application of the proposed approach. As we work with a general linear optimization model, our analysis and discussion can be used in different application areas including production planning, logistics, and revenue management.

Tabea E. Röber, Adia C. Lumadjeng, M. Hakan Akyüz et al.

We introduce a new rule-based optimization method for classification with constraints. The proposed method leverages column generation for linear programming, and hence, is scalable to large datasets. The resulting pricing subproblem is shown to be NP-Hard. We recourse to a decision tree-based heuristic and solve a proxy pricing subproblem for acceleration. The method returns a set of rules along with their optimal weights indicating the importance of each rule for learning. We address interpretability and fairness by assigning cost coefficients to the rules and introducing additional constraints. In particular, we focus on local interpretability and generalize a separation criterion in fairness to multiple sensitive attributes and classes. We test the performance of the proposed methodology on a collection of datasets and present a case study to elaborate on its different aspects. The proposed rule-based learning method exhibits a good compromise between local interpretability and fairness on the one side, and accuracy on the other side.

Nurdan Kuru, Ş. İlker Birbil, Mert Gurbuzbalaban et al.

We present two classes of differentially private optimization algorithms derived from the well-known accelerated first-order methods. The first algorithm is inspired by Polyak's heavy ball method and employs a smoothing approach to decrease the accumulated noise on the gradient steps required for differential privacy. The second class of algorithms are based on Nesterov's accelerated gradient method and its recent multi-stage variant. We propose a noise dividing mechanism for the iterations of Nesterov's method in order to improve the error behavior of the algorithm. The convergence rate analyses are provided for both the heavy ball and the Nesterov's accelerated gradient method with the help of the dynamical system analysis techniques. Finally, we conclude with our numerical experiments showing that the presented algorithms have advantages over the well-known differentially private algorithms.

Gurhan Ceylan, S. Ilker Birbil

Kernels are often developed and used as implicit mapping functions that show impressive predictive power due to their high-dimensional feature space representations. In this study, we gradually construct a series of simple feature maps that lead to a collection of interpretable low-dimensional kernels. At each step, we keep the original features and make sure that the increase in the dimension of input data is extremely low, so that the resulting discriminant functions remain interpretable and amenable to fast training. Despite our persistence on interpretability, we obtain high accuracy results even without in-depth hyperparameter tuning. Comparison of our results against several well-known kernels on benchmark datasets show that the proposed kernels are competitive in terms of prediction accuracy, while the training times are significantly lower than those obtained with state-of-the-art kernel implementations.

S. Ilker Birbil, Mert Edali, Birol Yuceoglu

We propose two algorithms for interpretation and boosting of tree-based ensemble methods. Both algorithms make use of mathematical programming models that are constructed with a set of rules extracted from an ensemble of decision trees. The objective is to obtain the minimum total impurity with the least number of rules that cover all the samples. The first algorithm uses the collection of decision trees obtained from a trained random forest model. Our numerical results show that the proposed rule covering approach selects only a few rules that could be used for interpreting the random forest model. Moreover, the resulting set of rules closely matches the accuracy level of the random forest model. Inspired by the column generation algorithm in linear programming, our second algorithm uses a rule generation scheme for boosting decision trees. We use the dual optimal solutions of the linear programming models as sample weights to obtain only those rules that would improve the accuracy. With a computational study, we observe that our second algorithm performs competitively with the other well-known boosting methods. Our implementations also demonstrate that both algorithms can be trivially coupled with the existing random forest and decision tree packages.

Kamer Kaya, Figen Öztoprak, Ş. İlker Birbil et al.

We propose HAMSI (Hessian Approximated Multiple Subsets Iteration), which is a provably convergent, second order incremental algorithm for solving large-scale partially separable optimization problems. The algorithm is based on a local quadratic approximation, and hence, allows incorporating curvature information to speed-up the convergence. HAMSI is inherently parallel and it scales nicely with the number of processors. Combined with techniques for effectively utilizing modern parallel computer architectures, we illustrate that the proposed method converges more rapidly than a parallel stochastic gradient descent when both methods are used to solve large-scale matrix factorization problems. This performance gain comes only at the expense of using memory that scales linearly with the total size of the optimization variables. We conclude that HAMSI may be considered as a viable alternative in many large scale problems, where first order methods based on variants of stochastic gradient descent are applicable.

Umut Şimşekli, Hazal Koptagel, Hakan Güldaş et al.

For large matrix factorisation problems, we develop a distributed Markov Chain Monte Carlo (MCMC) method based on stochastic gradient Langevin dynamics (SGLD) that we call Parallel SGLD (PSGLD). PSGLD has very favourable scaling properties with increasing data size and is comparable in terms of computational requirements to optimisation methods based on stochastic gradient descent. PSGLD achieves high performance by exploiting the conditional independence structure of the MF models to sub-sample data in a systematic manner as to allow parallelisation and distributed computation. We provide a convergence proof of the algorithm and verify its superior performance on various architectures such as Graphics Processing Units, shared memory multi-core systems and multi-computer clusters.