Dick den Hertog

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.

Daan Otto, Jannis Kurtz, Dick den Hertog et al.

In model extraction attacks, the goal is to reveal the parameters of a black-box machine learning model by querying the model for a selected set of data points. Due to an increasing demand for explanations, this may involve counterfactual queries besides the typically considered factual queries. In this work, we consider linear models and three types of queries: factual, counterfactual, and robust counterfactual. First, for an arbitrary set of queries, we derive novel mathematical formulations for the classification regions for which the decision of the unknown model is known, without recovering any of the model parameters. Second, we derive bounds on the number of queries needed to extract the model's parameters for (robust) counterfactual queries under arbitrary norm-based distances. We show that the full model can be recovered using just a single counterfactual query when differentiable distance measures are employed. In contrast, when using polyhedral distances for instance, the number of required queries grows linearly with the dimension of the data space. For robust counterfactuals, the latter number of queries doubles. Consequently, the applied distance function and robustness of counterfactuals have a significant impact on the model's security.

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.

Dimitris Bertsimas, Xavier Boix, Kimberly Villalobos Carballo et al.

Many state-of-the-art adversarial training methods for deep learning leverage upper bounds of the adversarial loss to provide security guarantees against adversarial attacks. Yet, these methods rely on convex relaxations to propagate lower and upper bounds for intermediate layers, which affect the tightness of the bound at the output layer. We introduce a new approach to adversarial training by minimizing an upper bound of the adversarial loss that is based on a holistic expansion of the network instead of separate bounds for each layer. This bound is facilitated by state-of-the-art tools from Robust Optimization; it has closed-form and can be effectively trained using backpropagation. We derive two new methods with the proposed approach. The first method (Approximated Robust Upper Bound or aRUB) uses the first order approximation of the network as well as basic tools from Linear Robust Optimization to obtain an empirical upper bound of the adversarial loss that can be easily implemented. The second method (Robust Upper Bound or RUB), computes a provable upper bound of the adversarial loss. Across a variety of tabular and vision data sets we demonstrate the effectiveness of our approach -- RUB is substantially more robust than state-of-the-art methods for larger perturbations, while aRUB matches the performance of state-of-the-art methods for small perturbations.

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.

Adejuyigbe Fajemisin, Donato Maragno, Dick den Hertog

Many real-life optimization problems frequently contain one or more constraints or objectives for which there are no explicit formulas. If data is however available, these data can be used to learn the constraints. The benefits of this approach are clearly seen, however there is a need for this process to be carried out in a structured manner. This paper therefore provides a framework for Optimization with Constraint Learning (OCL) which we believe will help to formalize and direct the process of learning constraints from data. This framework includes the following steps: (i) setup of the conceptual optimization model, (ii) data gathering and preprocessing, (iii) selection and training of predictive models, (iv) resolution of the optimization model, and (v) verification and improvement of the optimization model. We then review the recent OCL literature in light of this framework, and highlight current trends, as well as areas for future research.