arXiv subjects

Dimitris Bertsimas

Publications and source records attributed to Dimitris Bertsimas.

At least 55 records · Page 3Linked to original sources

arXiv2024

Deep Trees for (Un)structured Data: Tractability, Performance, and Interpretability

Decision Trees have remained a popular machine learning method for tabular datasets, mainly due to their interpretability. However, they lack the expressiveness needed to handle highly nonlinear or unstructured datasets. Motivated by recent advances in tree-based machine learning (ML) techniques and first-order optimization methods, we introduce Generalized Soft Trees (GSTs), which extend soft decision trees (STs) and are capable of processing images directly. We demonstrate their advantages with respect to tractability, performance, and interpretability. We develop a tractable approach to growing GSTs, given by the DeepTree algorithm, which, in addition to new regularization terms, produces high-quality models with far fewer nodes and greater interpretability than traditional soft trees. We test the performance of our GSTs on benchmark tabular and image datasets, including MIMIC-IV, MNIST, Fashion MNIST, CIFAR-10 and Celeb-A. We show that our approach outperforms other popular tree methods (CART, Random Forests, XGBoost) in almost all of the datasets, with Convolutional Trees having a significant edge in the hardest CIFAR-10 and Fashion MNIST datasets. Finally, we explore the interpretability of our GSTs and find that even the most complex GSTs are considerably more interpretable than deep neural networks. Overall, our approach of Generalized Soft Trees provides a tractable method that is high-performing on (un)structured datasets and preserves interpretability more than traditional deep learning methods.

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arXiv2024

Binary Classification: Is Boosting stronger than Bagging?

Random Forests have been one of the most popular bagging methods in the past few decades, especially due to their success at handling tabular datasets. They have been extensively studied and compared to boosting models, like XGBoost, which are generally considered more performant. Random Forests adopt several simplistic assumptions, such that all samples and all trees that form the forest are equally important for building the final model. We introduce Enhanced Random Forests, an extension of vanilla Random Forests with extra functionalities and adaptive sample and model weighting. We develop an iterative algorithm for adapting the training sample weights, by favoring the hardest examples, and an approach for finding personalized tree weighting schemes for each new sample. Our method significantly improves upon regular Random Forests across 15 different binary classification datasets and considerably outperforms other tree methods, including XGBoost, when run with default hyperparameters, which indicates the robustness of our approach across datasets, without the need for extensive hyperparameter tuning. Our tree-weighting methodology results in enhanced or comparable performance to the uniformly weighted ensemble, and is, more importantly, leveraged to define importance scores for trees based on their contributions to classifying each new sample. This enables us to only focus on a small number of trees as the main models that define the outcome of a new sample and, thus, to partially recover interpretability, which is critically missing from both bagging and boosting methods. In binary classification problems, the proposed extensions and the corresponding results suggest the equivalence of bagging and boosting methods in performance, and the edge of bagging in interpretability by leveraging a few learners of the ensemble, which is not an option in the less explainable boosting methods.

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arXiv2024

Robust Regression over Averaged Uncertainty

We propose a new formulation of robust regression by integrating all realizations of the uncertainty set and taking an averaged approach to obtain the optimal solution for the ordinary least squares regression problem. We show that this formulation recovers ridge regression exactly and establishes the missing link between robust optimization and the mean squared error approaches for existing regression problems. We further demonstrate that the condition of this equivalence relies on the geometric properties of the defined uncertainty set. We provide exact, closed-form, in some cases, analytical solutions to the equivalent regularization strength under uncertainty sets induced by $\ell_p$ norm, Schatten $p$-norm, and general polytopes. We then show in synthetic datasets with different levels of uncertainties, a consistent improvement of the averaged formulation over the existing worst-case formulation in out-of-sample performance. In real-world regression problems obtained from UCI datasets, similar improvements are seen in the out-of-sample datasets.

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arXiv2024

Compressed Sensing: A Discrete Optimization Approach

We study the Compressed Sensing (CS) problem, which is the problem of finding the most sparse vector that satisfies a set of linear measurements up to some numerical tolerance. We introduce an $\ell_2$ regularized formulation of CS which we reformulate as a mixed integer second order cone program. We derive a second order cone relaxation of this problem and show that under mild conditions on the regularization parameter, the resulting relaxation is equivalent to the well studied basis pursuit denoising problem. We present a semidefinite relaxation that strengthens the second order cone relaxation and develop a custom branch-and-bound algorithm that leverages our second order cone relaxation to solve small-scale instances of CS to certifiable optimality. When compared against solutions produced by three state of the art benchmark methods on synthetic data, our numerical results show that our approach produces solutions that are on average $6.22\%$ more sparse. When compared only against the experiment-wise best performing benchmark method on synthetic data, our approach produces solutions that are on average $3.10\%$ more sparse. On real world ECG data, for a given $\ell_2$ reconstruction error our approach produces solutions that are on average $9.95\%$ more sparse than benchmark methods ($3.88\%$ more sparse if only compared against the best performing benchmark), while for a given sparsity level our approach produces solutions that have on average $10.77\%$ lower reconstruction error than benchmark methods ($1.42\%$ lower error if only compared against the best performing benchmark). When used as a component of a multi-label classification algorithm, our approach achieves greater classification accuracy than benchmark compressed sensing methods. This improved accuracy comes at the cost of an increase in computation time by several orders of magnitude.

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arXiv2024

M3H: Multimodal Multitask Machine Learning for Healthcare

Developing an integrated many-to-many framework leveraging multimodal data for multiple tasks is crucial to unifying healthcare applications ranging from diagnoses to operations. In resource-constrained hospital environments, a scalable and unified machine learning framework that improves previous forecast performances could improve hospital operations and save costs. We introduce M3H, an explainable Multimodal Multitask Machine Learning for Healthcare framework that consolidates learning from tabular, time-series, language, and vision data for supervised binary/multiclass classification, regression, and unsupervised clustering. It features a novel attention mechanism balancing self-exploitation (learning source-task), and cross-exploration (learning cross-tasks), and offers explainability through a proposed TIM score, shedding light on the dynamics of task learning interdependencies. M3H encompasses an unprecedented range of medical tasks and machine learning problem classes and consistently outperforms traditional single-task models by on average 11.6% across 40 disease diagnoses from 16 medical departments, three hospital operation forecasts, and one patient phenotyping task. The modular design of the framework ensures its generalizability in data processing, task definition, and rapid model prototyping, making it production ready for both clinical and operational healthcare settings, especially those in constrained environments.

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arXiv2024

Policy Trees for Prediction: Interpretable and Adaptive Model Selection for Machine Learning

As a multitude of capable machine learning (ML) models become widely available in forms such as open-source software and public APIs, central questions remain regarding their use in real-world applications, especially in high-stakes decision-making. Is there always one best model that should be used? When are the models likely to be error-prone? Should a black-box or interpretable model be used? In this work, we develop a prescriptive methodology to address these key questions, introducing a tree-based approach, Optimal Predictive-Policy Trees (OP2T), that yields interpretable policies for adaptively selecting a predictive model or ensemble, along with a parameterized option to reject making a prediction. We base our methods on learning globally optimized prescriptive trees. Our approach enables interpretable and adaptive model selection and rejection while only assuming access to model outputs. By learning policies over different feature spaces, including the model outputs, our approach works with both structured and unstructured datasets. We evaluate our approach on real-world datasets, including regression and classification tasks with both structured and unstructured data. We demonstrate that our approach provides both strong performance against baseline methods while yielding insights that help answer critical questions about which models to use, and when.

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arXiv2024

Catastrophe Insurance: An Adaptive Robust Optimization Approach

The escalating frequency and severity of natural disasters, exacerbated by climate change, underscore the critical role of insurance in facilitating recovery and promoting investments in risk reduction. This work introduces a novel Adaptive Robust Optimization (ARO) framework tailored for the calculation of catastrophe insurance premiums, with a case study applied to the United States National Flood Insurance Program (NFIP). To the best of our knowledge, it is the first time an ARO approach has been applied to for disaster insurance pricing. Our methodology is designed to protect against both historical and emerging risks, the latter predicted by machine learning models, thus directly incorporating amplified risks induced by climate change. Using the US flood insurance data as a case study, optimization models demonstrate effectiveness in covering losses and produce surpluses, with a smooth balance transition through parameter fine-tuning. Among tested optimization models, results show ARO models with conservative parameter values achieving low number of insolvent states with the least insurance premium charged. Overall, optimization frameworks offer versatility and generalizability, making it adaptable to a variety of natural disaster scenarios, such as wildfires, droughts, etc. This work not only advances the field of insurance premium modeling but also serves as a vital tool for policymakers and stakeholders in building resilience to the growing risks of natural catastrophes.

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arXiv2024

A Stochastic Benders Decomposition Scheme for Large-Scale Stochastic Network Design

Network design problems involve constructing edges in a transportation or supply chain network to minimize construction and daily operational costs. We study a stochastic version where operational costs are uncertain due to fluctuating demand and estimated as a sample average from historical data. This problem is computationally challenging, and instances with as few as 100 nodes often cannot be solved to optimality using current decomposition techniques. We propose a stochastic variant of Benders decomposition that mitigates the high computational cost of generating each cut by sampling a subset of the data at each iteration and nonetheless generates deterministically valid cuts, rather than the probabilistically valid cuts frequently proposed in the stochastic optimization literature, via a dual averaging technique. We implement both single-cut and multi-cut variants of this Benders decomposition, as well as a variant that uses clustering of the historical scenarios. To our knowledge, this is the first single-tree implementation of Benders decomposition that facilitates sampling. On instances with 100-200 nodes and relatively complete recourse, our algorithm achieves 5-7% optimality gaps, compared with 16-27% for deterministic Benders schemes, and scales to instances with 700 nodes and 50 commodities within hours. Beyond network design, our strategy could be adapted to generic two-stage stochastic mixed-integer optimization problems where second-stage costs are estimated via a sample average.

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arXiv2024

Simple Imputation Rules for Prediction with Missing Data: Contrasting Theoretical Guarantees with Empirical Performance

Missing data is a common issue in real-world datasets. This paper studies the performance of impute-then-regress pipelines by contrasting theoretical and empirical evidence. We establish the asymptotic consistency of such pipelines for a broad family of imputation methods. While common sense suggests that a `good' imputation method produces datasets that are plausible, we show, on the contrary, that, as far as prediction is concerned, crude can be good. Among others, we find that mode-impute is asymptotically sub-optimal, while mean-impute is asymptotically optimal. We then exhaustively assess the validity of these theoretical conclusions on a large corpus of synthetic, semi-real, and real datasets. While the empirical evidence we collect mostly supports our theoretical findings, it also highlights gaps between theory and practice and opportunities for future research, regarding the relevance of the MAR assumption, the complex interdependency between the imputation and regression tasks, and the need for realistic synthetic data generation models.

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arXiv2024

Universal Neurons in GPT2 Language Models

A basic question within the emerging field of mechanistic interpretability is the degree to which neural networks learn the same underlying mechanisms. In other words, are neural mechanisms universal across different models? In this work, we study the universality of individual neurons across GPT2 models trained from different initial random seeds, motivated by the hypothesis that universal neurons are likely to be interpretable. In particular, we compute pairwise correlations of neuron activations over 100 million tokens for every neuron pair across five different seeds and find that 1-5\% of neurons are universal, that is, pairs of neurons which consistently activate on the same inputs. We then study these universal neurons in detail, finding that they usually have clear interpretations and taxonomize them into a small number of neuron families. We conclude by studying patterns in neuron weights to establish several universal functional roles of neurons in simple circuits: deactivating attention heads, changing the entropy of the next token distribution, and predicting the next token to (not) be within a particular set.

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arXiv2023

Slowly Varying Regression under Sparsity

We present the framework of slowly varying regression under sparsity, allowing sparse regression models to exhibit slow and sparse variations. The problem of parameter estimation is formulated as a mixed-integer optimization problem. We demonstrate that it can be precisely reformulated as a binary convex optimization problem through a novel relaxation technique. This relaxation involves a new equality on Moore-Penrose inverses, convexifying the non-convex objective function while matching the original objective on all feasible binary points. This enables us to efficiently solve the problem to provable optimality using a cutting plane-type algorithm. We develop a highly optimized implementation of this algorithm, substantially improving upon the asymptotic computational complexity of a straightforward implementation. Additionally, we propose a fast heuristic method that guarantees a feasible solution and, as empirically illustrated, produces high-quality warm-start solutions for the binary optimization problem. To tune the framework's hyperparameters, we suggest a practical procedure relying on binary search that, under certain assumptions, is guaranteed to recover the true model parameters. On both synthetic and real-world datasets, we demonstrate that the resulting algorithm outperforms competing formulations in comparable times across various metrics, including estimation accuracy, predictive power, and computational time. The algorithm is highly scalable, allowing us to train models with thousands of parameters. Our implementation is available open-source at https://github.com/vvdigalakis/SSVRegression.git.

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arXiv2023

The R.O.A.D. to precision medicine

We propose a prognostic stratum matching framework that addresses the deficiencies of Randomized trial data subgroup analysis and transforms ObservAtional Data to be used as if they were randomized, thus paving the road for precision medicine. Our approach counters the effects of unobserved confounding in observational data by correcting the estimated probabilities of the outcome under a treatment through a novel two-step process. These probabilities are then used to train Optimal Policy Trees (OPTs), which are decision trees that optimally assign treatments to subgroups of patients based on their characteristics. This facilitates the creation of clinically intuitive treatment recommendations. We applied our framework to observational data of patients with gastrointestinal stromal tumors (GIST) and validated the OPTs in an external cohort using the sensitivity and specificity metrics. We show that these recommendations outperformed those of experts in GIST. We further applied the same framework to randomized clinical trial (RCT) data of patients with extremity sarcomas. Remarkably, despite the initial trial results suggesting that all patients should receive treatment, our framework, after addressing imbalances in patient distribution due to the trial's small sample size, identified through the OPTs a subset of patients with unique characteristics who may not require treatment. Again, we successfully validated our recommendations in an external cohort.

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arXiv2023

Global Optimization: A Machine Learning Approach

Many approaches for addressing Global Optimization problems typically rely on relaxations of nonlinear constraints over specific mathematical primitives. This is restricting in applications with constraints that are black-box, implicit or consist of more general primitives. Trying to address such limitations, Bertsimas and Ozturk (2023) proposed OCTHaGOn as a way of solving black-box global optimization problems by approximating the nonlinear constraints using hyperplane-based Decision-Trees and then using those trees to construct a unified mixed integer optimization (MIO) approximation of the original problem. We provide extensions to this approach, by (i) approximating the original problem using other MIO-representable ML models besides Decision Trees, such as Gradient Boosted Trees, Multi Layer Perceptrons and Suport Vector Machines, (ii) proposing adaptive sampling procedures for more accurate machine learning-based constraint approximations, (iii) utilizing robust optimization to account for the uncertainty of the sample-dependent training of the ML models, and (iv) leveraging a family of relaxations to address the infeasibilities of the final MIO approximation. We then test the enhanced framework in 81 Global Optimization instances. We show improvements in solution feasibility and optimality in the majority of instances. We also compare against BARON, showing improved optimality gaps or solution times in 11 instances.

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arXiv2023

Mixed-Integer Optimization with Constraint Learning

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.

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arXiv2023

Sparse Plus Low Rank Matrix Decomposition: A Discrete Optimization Approach

We study the Sparse Plus Low-Rank decomposition problem (SLR), which is the problem of decomposing a corrupted data matrix into a sparse matrix of perturbations plus a low-rank matrix containing the ground truth. SLR is a fundamental problem in Operations Research and Machine Learning which arises in various applications, including data compression, latent semantic indexing, collaborative filtering, and medical imaging. We introduce a novel formulation for SLR that directly models its underlying discreteness. For this formulation, we develop an alternating minimization heuristic that computes high-quality solutions and a novel semidefinite relaxation that provides meaningful bounds for the solutions returned by our heuristic. We also develop a custom branch-and-bound algorithm that leverages our heuristic and convex relaxations to solve small instances of SLR to certifiable (near) optimality. Given an input $n$-by-$n$ matrix, our heuristic scales to solve instances where $n=10000$ in minutes, our relaxation scales to instances where $n=200$ in hours, and our branch-and-bound algorithm scales to instances where $n=25$ in minutes. Our numerical results demonstrate that our approach outperforms existing state-of-the-art approaches in terms of rank, sparsity, and mean-square error while maintaining a comparable runtime.

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arXiv2023

Adaptive Pricing in Unit Commitment Under Load and Capacity Uncertainty

The increase of renewables in the grid and the volatility of the load create uncertainties in the day-ahead prices of electricity markets. Adaptive robust optimization (ARO) and stochastic optimization have been used to make commitment and dispatch decisions that adapt to the load and capacity uncertainty. These approaches have been successfully applied in practice but current pricing approaches used by US Independent System Operators (marginal pricing) and proposed in the literature (convex hull pricing) have two major disadvantages: a) they are deterministic in nature, that is they do not adapt to the load and capacity uncertainty, and b) require uplift payments to the generators that are typically determined by ad hoc procedures and create inefficiencies that motivate self-scheduling. In this work, we extend pay-as-bid and uniform pricing mechanisms to propose the first adaptive pricing method in electricity markets that adapts to the load and capacity uncertainty, eliminates post-market uplifts and deters self-scheduling, addressing both disadvantages.

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arXiv2023

Decarbonizing OCP

We present our collaboration with the OCP Group, one of the world's largest producers of phosphate and phosphate-based products, to reduce OCP's carbon emissions significantly. We study the problem of decarbonizing OCP's electricity supply by installing a mixture of solar panels and batteries to minimize its time-discounted investment cost plus the cost of satisfying its remaining demand via the national grid. OCP is currently designing its renewable investment strategy, using insights gleaned from our optimization model, and has pledged to invest 130 billion MAD (approx. 13 billion USD) in a green initiative by 2027, a subset of which involves decarbonization. We immunize our model against deviations between forecast and realized solar generation output via a combination of robust and distributionally robust optimization. To account for variability in daily solar generation, we propose a data-driven robust optimization approach that prevents excessive conservatism by averaging across uncertainty sets. To protect against variability in seasonal weather patterns induced by climate change, we invoke distributionally robust optimization techniques. Under a 10 billion MAD investment by OCP, the proposed methodology reduces the carbon emissions which arise from OCP's energy needs by more than 70% while generating a net present value (NPV) of 5 billion MAD over twenty years. Moreover, a 20 billion MAD investment induces a 95% reduction in carbon emissions and generates an NPV of around 2 billion MAD. To fulfill the Paris climate agreement, rapidly decarbonizing the global economy in a financially sustainable fashion is imperative. Accordingly, this work develops a robust optimization methodology that enables OCP to decarbonize at a profit by purchasing solar panels and batteries. Moreover, the methodology could be applied to decarbonize other industrial consumers.

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arXiv2023

Finding Neurons in a Haystack: Case Studies with Sparse Probing

Despite rapid adoption and deployment of large language models (LLMs), the internal computations of these models remain opaque and poorly understood. In this work, we seek to understand how high-level human-interpretable features are represented within the internal neuron activations of LLMs. We train $k$-sparse linear classifiers (probes) on these internal activations to predict the presence of features in the input; by varying the value of $k$ we study the sparsity of learned representations and how this varies with model scale. With $k=1$, we localize individual neurons which are highly relevant for a particular feature, and perform a number of case studies to illustrate general properties of LLMs. In particular, we show that early layers make use of sparse combinations of neurons to represent many features in superposition, that middle layers have seemingly dedicated neurons to represent higher-level contextual features, and that increasing scale causes representational sparsity to increase on average, but there are multiple types of scaling dynamics. In all, we probe for over 100 unique features comprising 10 different categories in 7 different models spanning 70 million to 6.9 billion parameters.

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