Andrés Gómez

Patrick Vossler, Sina Aghaei, Nathan Justin et al.

ODTLearn is an open-source Python package that provides methods for learning optimal decision trees for high-stakes predictive and prescriptive tasks based on the mixed-integer optimization (MIO) framework proposed in (Aghaei et al., 2021) and several of its extensions. The current version of the package provides implementations for learning optimal classification trees, optimal fair classification trees, optimal classification trees robust to distribution shifts, and optimal prescriptive trees from observational data. We have designed the package to be easy to maintain and extend as new optimal decision tree problem classes, reformulation strategies, and solution algorithms are introduced. To this end, the package follows object-oriented design principles and supports both commercial (Gurobi) and open source (COIN-OR branch and cut) solvers. The package documentation and an extensive user guide can be found at https://d3m-research-group.github.io/odtlearn/. Additionally, users can view the package source code and submit feature requests and bug reports by visiting https://github.com/D3M-Research-Group/odtlearn.

Nathan Justin, Sina Aghaei, Andrés Gómez et al.

We consider the problem of learning classification trees that are robust to distribution shifts between training and testing/deployment data. This problem arises frequently in high stakes settings such as public health and social work where data is often collected using self-reported surveys which are highly sensitive to e.g., the framing of the questions, the time when and place where the survey is conducted, and the level of comfort the interviewee has in sharing information with the interviewer. We propose a method for learning optimal robust classification trees based on mixed-integer robust optimization technology. In particular, we demonstrate that the problem of learning an optimal robust tree can be cast as a single-stage mixed-integer robust optimization problem with a highly nonlinear and discontinuous objective. We reformulate this problem equivalently as a two-stage linear robust optimization problem for which we devise a tailored solution procedure based on constraint generation. We evaluate the performance of our approach on numerous publicly available datasets, and compare the performance to a regularized, non-robust optimal tree. We show an increase of up to 12.48% in worst-case accuracy and of up to 4.85% in average-case accuracy across several datasets and distribution shifts from using our robust solution in comparison to the non-robust one.

Andrés Gómez, José Neto

In many applications, when building linear regression models, it is important to account for the presence of outliers, i.e., corrupted input data points. Such problems can be formulated as mixed-integer optimization problems involving cubic terms, each given by the product of a binary variable and a quadratic term of the continuous variables. Existing approaches in the literature, typically relying on the linearization of the cubic terms using big-M constraints, suffer from weak relaxation and poor performance in practice. In this work we derive stronger second-order conic relaxations that do not involve big-M constraints. Our computational experiments indicate that the proposed formulations are several orders-of-magnitude faster than existing big-M formulations in the literature for this problem.

José Daniel Viqueira, Daniel Faílde, Mariamo M. Juane et al.

Quantum Recurrent Neural Networks (QRNNs) are robust candidates for modelling and predicting future values in multivariate time series. However, the effective implementation of some QRNN models is limited by the need for mid-circuit measurements. Those increase the requirements for quantum hardware, which in the current NISQ era does not allow reliable computations. Emulation arises as the main near-term alternative to explore the potential of QRNNs, but existing quantum emulators are not dedicated to circuits with multiple intermediate measurements. In this context, we design a specific emulation method that relies on density matrix formalism. Using a compact tensor notation, we provide the mathematical formulation of the operator-sum representation involved. This allows us to show how the present and past information from a time series is transmitted through the circuit, and how to reduce the computational cost in every time step of the emulated network. In addition, we derive the analytical gradient and the Hessian of the network outputs with respect to its trainable parameters, which are needed when the outputs have stochastic noise due to hardware errors and a finite number of circuit shots (sampling). We finally test the presented methods using a hardware-efficient ansatz and four diverse datasets that include univariate and multivariate time series, with and without sampling noise. In addition, we compare the model with other existing quantum and classical approaches. Our results show how QRNNs can be trained with numerical and analytical gradients to make accurate predictions of future values by capturing non-trivial patterns of input series with different complexities.

Ryan Cory-Wright, Andrés Gómez

Given a high-dimensional covariate matrix and a response vector, ridge-regularized sparse linear regression selects a subset of features that explains the relationship between covariates and the response in an interpretable manner. To choose hyperparameters that control the sparsity level and amount of regularization, practitioners commonly use k-fold cross-validation. However, cross-validation substantially increases the computational cost of sparse regression as it requires solving many mixed-integer optimization problems (MIOs) for each hyperparameter combination. To address this computational burden, we derive computationally tractable relaxations of the k-fold cross-validation loss, facilitating hyperparameter selection while solving $50$--$80\%$ fewer MIOs in practice. Our computational results demonstrate, across eleven real-world UCI datasets, that exact MIO-based cross-validation can be competitive with mature software packages such as glmnet and L0Learn -particularly when the sample-to-feature ratio is small.

Xiang Meng, Andrés Gómez, Rahul Mazumder

We study computational aspects of a key problem in robust statistics -- the penalized least trimmed squares (LTS) regression problem, a robust estimator that mitigates the influence of outliers in data by capping residuals with large magnitudes. Although statistically attractive, penalized LTS is NP-hard, and existing mixed-integer optimization (MIO) formulations scale poorly due to weak relaxations and exponential worst-case complexity in the number of observations. We propose a new MIO formulation that embeds hyperplane arrangement logic into a perspective reformulation, explicitly enforcing structural properties of optimal solutions. We show that, if the number of features is fixed, the resulting branch-and-bound tree is of polynomial size in the sample size. Moreover, we develop a tailored branch-and-bound algorithm that uses first-order methods with dual bounds to solve node relaxations efficiently. Computational experiments on synthetic and real datasets demonstrate substantial improvements over existing MIO approaches: on synthetic instances with 5000 samples and 20 features, our tailored solver reaches a 1% gap in 1 minute while competing approaches fail to do so within one hour. These gains enable exact robust regression at significantly larger sample sizes in low-dimensional settings.

Ryan Cory-Wright, Andrés Gómez

We revisit the problem of ensuring strong test-set performance via cross-validation. Motivated by the generalization theory literature, we propose a nested k-fold cross-validation scheme that selects hyperparameters by minimizing a weighted sum of the usual cross-validation metric and an empirical model-stability measure. The weight on the stability term is itself chosen via a nested cross-validation procedure. This reduces the risk of strong validation set performance and poor test set performance due to instability. We benchmark our procedure on a suite of 13 real-world UCI datasets, and find that, compared to k-fold cross-validation over the same hyperparameters, it improves the out-of-sample MSE for sparse ridge regression and CART by 4% on average, but has no impact on XGBoost. This suggests that for interpretable and unstable models, such as sparse regression and CART, our approach is a viable and computationally affordable method for improving test-set performance.

Nathan Justin, Qingshi Sun, Andrés Gómez et al.

In the last few decades, Machine Learning (ML) has achieved significant success across domains ranging from healthcare, sustainability, and the social sciences, to criminal justice and finance. But its deployment in increasingly sophisticated, critical, and sensitive areas affecting individuals, the groups they belong to, and society as a whole raises critical concerns around fairness, transparency and robustness, among others. As the complexity and scale of ML systems and of the settings in which they are deployed grow, so does the need for responsible ML methods that address these challenges while providing guaranteed performance in deployment. Mixed-integer optimization (MIO) offers a powerful framework for embedding responsible ML considerations directly into the learning process while maintaining performance. For example, it enables learning of inherently transparent models that can conveniently incorporate fairness or other domain specific constraints. This tutorial paper provides an accessible and comprehensive introduction to this topic discussing both theoretical and practical aspects. It outlines some of the core principles of responsible ML, their importance in applications, and the practical utility of MIO for building ML models that align with these principles. Through examples and mathematical formulations, it illustrates practical strategies and available tools for efficiently solving MIO problems for responsible ML. It concludes with a discussion on current limitations and open research questions, providing suggestions for future work.

Anna Deza, Andrés Gómez, Alper Atamtürk

This paper introduces mixed-integer optimization methods to solve regression problems that incorporate fairness metrics. We propose an exact formulation for training fair regression models. To tackle this computationally hard problem, we study the polynomially-solvable single-factor and single-observation subproblems as building blocks and derive their closed convex hull descriptions. Strong formulations obtained for the general fair regression problem in this manner are utilized to solve the problem with a branch-and-bound algorithm exactly or as a relaxation to produce fair and accurate models rapidly. Moreover, to handle large-scale instances, we develop a coordinate descent algorithm motivated by the convex-hull representation of the single-factor fair regression problem to improve a given solution efficiently. Numerical experiments conducted on fair least squares and fair logistic regression problems show competitive statistical performance with state-of-the-art methods while significantly reducing training times.

Valentina Cepeda, Andrés Gómez, Shaoning Han

We consider the problem of learning support vector machines robust to uncertainty. It has been established in the literature that typical loss functions, including the hinge loss, are sensible to data perturbations and outliers, thus performing poorly in the setting considered. In contrast, using the 0-1 loss or a suitable non-convex approximation results in robust estimators, at the expense of large computational costs. In this paper we use mixed-integer optimization techniques to derive a new loss function that better approximates the 0-1 loss compared with existing alternatives, while preserving the convexity of the learning problem. In our computational results, we show that the proposed estimator is competitive with the standard SVMs with the hinge loss in outlier-free regimes and better in the presence of outliers.

Nathanael Jo, Sina Aghaei, Andrés Gómez et al.

The increasing use of machine learning in high-stakes domains -- where people's livelihoods are impacted -- creates an urgent need for interpretable, fair, and highly accurate algorithms. With these needs in mind, we propose a mixed integer optimization (MIO) framework for learning optimal classification trees -- one of the most interpretable models -- that can be augmented with arbitrary fairness constraints. In order to better quantify the "price of interpretability", we also propose a new measure of model interpretability called decision complexity that allows for comparisons across different classes of machine learning models. We benchmark our method against state-of-the-art approaches for fair classification on popular datasets; in doing so, we conduct one of the first comprehensive analyses of the trade-offs between interpretability, fairness, and predictive accuracy. Given a fixed disparity threshold, our method has a price of interpretability of about 4.2 percentage points in terms of out-of-sample accuracy compared to the best performing, complex models. However, our method consistently finds decisions with almost full parity, while other methods rarely do.

Linchuan Wei, Alper Atamtürk, Andrés Gómez et al.

We consider the convex quadratic optimization problem with indicator variables and arbitrary constraints on the indicators. We show that a convex hull description of the associated mixed-integer set in an extended space with a quadratic number of additional variables consists of a single positive semidefinite constraint (explicitly stated) and linear constraints. In particular, convexification of this class of problems reduces to describing a polyhedral set in an extended formulation. While the vertex representation of this polyhedral set is exponential and an explicit linear inequality description may not be readily available in general, we derive a compact mixed-integer linear formulation whose solutions coincide with the vertices of the polyhedral set. We also give descriptions in the original space of variables: we provide a description based on an infinite number of conic-quadratic inequalities, which are ``finitely generated." In particular, it is possible to characterize whether a given inequality is necessary to describe the convex hull. The new theory presented here unifies several previously established results, and paves the way toward utilizing polyhedral methods to analyze the convex hull of mixed-integer nonlinear sets.

Nathanael Jo, Sina Aghaei, Andrés Gómez et al.

We consider the problem of learning an optimal prescriptive tree (i.e., an interpretable treatment assignment policy in the form of a binary tree) of moderate depth, from observational data. This problem arises in numerous socially important domains such as public health and personalized medicine, where interpretable and data-driven interventions are sought based on data gathered in deployment -- through passive collection of data -- rather than from randomized trials. We propose a method for learning optimal prescriptive trees using mixed-integer optimization (MIO) technology. We show that under mild conditions our method is asymptotically exact in the sense that it converges to an optimal out-of-sample treatment assignment policy as the number of historical data samples tends to infinity. Contrary to existing literature, our approach: 1) does not require data to be randomized, 2) does not impose stringent assumptions on the learned trees, and 3) has the ability to model domain specific constraints. Through extensive computational experiments, we demonstrate that our asymptotic guarantees translate to significant performance improvements in finite samples, as well as showcase our uniquely flexible modeling power by incorporating budget and fairness constraints.

Andrés Gómez, Thomas Genevois, Jerome Lussereau et al.

Object detection is a critical problem for the safe interaction between autonomous vehicles and road users. Deep-learning methodologies allowed the development of object detection approaches with better performance. However, there is still the challenge to obtain more characteristics from the objects detected in real-time. The main reason is that more information from the environment's objects can improve the autonomous vehicle capacity to face different urban situations. This paper proposes a new approach to detect static and dynamic objects in front of an autonomous vehicle. Our approach can also get other characteristics from the objects detected, like their position, velocity, and heading. We develop our proposal fusing results of the environment's interpretations achieved of YoloV3 and a Bayesian filter. To demonstrate our proposal's performance, we asses it through a benchmark dataset and real-world data obtained from an autonomous platform. We compared the results achieved with another approach.

Sina Aghaei, Andrés Gómez, Phebe Vayanos

Decision trees are among the most popular machine learning models and are used routinely in applications ranging from revenue management and medicine to bioinformatics. In this paper, we consider the problem of learning optimal binary classification trees with univariate splits. Literature on the topic has burgeoned in recent years, motivated both by the empirical suboptimality of heuristic approaches and the tremendous improvements in mixed-integer optimization (MIO) technology. Yet, existing MIO-based approaches from the literature do not leverage the power of MIO to its full extent: they rely on weak formulations, resulting in slow convergence and large optimality gaps. To fill this gap in the literature, we propose an intuitive flow-based MIO formulation for learning optimal binary classification trees. Our formulation can accommodate side constraints to enable the design of interpretable and fair decision trees. Moreover, we show that our formulation has a stronger linear optimization relaxation than existing methods in the case of binary data. We exploit the decomposable structure of our formulation and max-flow/min-cut duality to derive a Benders' decomposition method to speed-up computation. We propose a tailored procedure for solving each decomposed subproblem that provably generates facets of the feasible set of the MIO as constraints to add to the main problem. We conduct extensive computational experiments on standard benchmark datasets on which we show that our proposed approaches are 29 times faster than state-of-the-art MIO-based techniques and improve out-of-sample performance by up to 8%.

Alper Atamtürk, Andrés Gómez

We give safe screening rules to eliminate variables from regression with $\ell_0$ regularization or cardinality constraint. These rules are based on guarantees that a feature may or may not be selected in an optimal solution. The screening rules can be computed from a convex relaxation solution in linear time, without solving the $\ell_0$ optimization problem. Thus, they can be used in a preprocessing step to safely remove variables from consideration apriori. Numerical experiments on real and synthetic data indicate that, on average, 76\% of the variables can be fixed to their optimal values, hence, reducing the computational burden for optimization substantially. Therefore, the proposed fast and effective screening rules extend the scope of algorithms for $\ell_0$-regression to larger data sets.