Clustering is a well-known unsupervised machine learning approach capable of automatically grouping discrete sets of instances with similar characteristics. Constrained clustering is a semi-supervised extension to this process that can be used when expert knowledge is available to indicate constraints that can be exploited. Well-known examples of such constraints are must-link (indicating that two instances belong to the same group) and cannot-link (two instances definitely do not belong together). The research area of constrained clustering has grown significantly over the years with a large variety of new algorithms and more advanced types of constraints being proposed. However, no unifying overview is available to easily understand the wide variety of available methods, constraints and benchmarks. To remedy this, this study presents in-detail the background of constrained clustering and provides a novel ranked taxonomy of the types of constraints that can be used in constrained clustering. In addition, it focuses on the instance-level pairwise constraints, and gives an overview of its applications and its historical context. Finally, it presents a statistical analysis covering 307 constrained clustering methods, categorizes them according to their features, and provides a ranking score indicating which methods have the most potential based on their popularity and validation quality. Finally, based upon this analysis, potential pitfalls and future research directions are provided.

We focus on modeling the relationship between an input feature vector and the predicted outcome of a trained decision tree using mixed-integer optimization. This can be used in many practical applications where a decision tree or tree ensemble is incorporated into an optimization problem to model the predicted outcomes of a decision. We propose tighter mixed-integer optimization formulations than those previously introduced. Existing formulations can be shown to have linear relaxations that have fractional extreme points, even for the simple case of modeling a single decision tree. A formulation we propose, based on a projected union of polyhedra approach, is ideal for a single decision tree. While the formulation is generally not ideal for tree ensembles or if additional constraints are added, it generally has fewer extreme points, leading to a faster time to solve, particularly if the formulation has relatively few trees. However, previous work has shown that formulations based on a binary representation of the feature vector perform well computationally and hence are attractive for use in practical applications. We present multiple approaches to tighten existing formulations with binary vectors, and show that fractional extreme points are removed when there are multiple splits on the same feature. At an extreme, we prove that this results in ideal formulations for tree ensembles modeling a one-dimensional feature vector. Building on this result, we also show via numerical simulations that these additional constraints result in significantly tighter linear relaxations when the feature vector is low dimensional. We also present instances where the time to solve to optimality is significantly improved using these formulations.

With the rapid development of quantum computers, several applications are being proposed for them. Quantum simulations, simulation of chemical reactions, solution of optimization problems and quantum neural networks (QNNs) are some examples. However, problems such as noise, limited number of qubits and circuit depth, and gradient vanishing must be resolved before we can use them to their full potential. In the field of quantum machine learning, several models have been proposed. In general, in order to train these different models, we use the gradient of a cost function with respect to the model parameters. In order to obtain this gradient, we must compute the derivative of this function with respect to the model parameters. One of the most used methods in the literature to perform this task is the parameter-shift rule method. This method consists of evaluating the cost function twice for each parameter of the QNN. A problem with this method is that the number of evaluations grows linearly with the number of parameters. In this work we study an alternative method, called Evolution Strategies (ES), which are a family of black box optimization algorithms which iteratively update the parameters using a search gradient. An advantage of the ES method is that in using it one can control the number of times the cost function will be evaluated. We apply the ES method to the binary classification task, showing that this method is a viable alternative for training QNNs. However, we observe that its performance will be strongly dependent on the hyperparameters used. Furthermore, we also observe that this method, alike the parameter shift rule method, suffers from the problem of gradient vanishing.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

Online learning has gained increasing interest due Online optimization methods can directly be applied to update to its capability of tracking real-world streaming models that are fully specified by a certain value of its data. Although it has been widely studied in the parameters. Beyond such models, there is another class of setting of frequentist statistics, few works have models known as Bayesian models that treat the parameters considered online learning with the Bayesian sampling as random variables, thus giving an output also as a random problem. In this paper, we study an Online variable (often the expectation is taken as the final output on Particle-based Variational Inference (OPVI) algorithm par with the conventional case). The stochasticity enables that updates a set of particles to gradually Bayesian models to provide diverse outputs, characterize approximate the Bayesian posterior. To reduce prediction uncertainty, and be more robust to adversarial the gradient error caused by the use of stochastic attacks (Hernández-Lobato and Adams, 2015; Li and Gal, approximation, we include a sublinear increasing 2017; Yoon et al., 2018; Zhang et al., 2019; Tolpin et al., batch-size method to reduce the variance.

We consider Contextual Bandits with Concave Rewards (CBCR), a multi-objective bandit problem where the desired trade-off between the rewards is defined by a known concave objective function, and the reward vector depends on an observed stochastic context. We present the first algorithm with provably vanishing regret for CBCR without restrictions on the policy space, whereas prior works were restricted to finite policy spaces or tabular representations. Our solution is based on a geometric interpretation of CBCR algorithms as optimization algorithms over the convex set of expected rewards spanned by all stochastic policies. Building on Frank-Wolfe analyses in constrained convex optimization, we derive a novel reduction from the CBCR regret to the regret of a scalar-reward bandit problem. We illustrate how to apply the reduction off-the-shelf to obtain algorithms for CBCR with both linear and general reward functions, in the case of non-combinatorial actions. Motivated by fairness in recommendation, we describe a special case of CBCR with rankings and fairness-aware objectives, leading to the first algorithm with regret guarantees for contextual combinatorial bandits with fairness of exposure.

In scenarios with numerous emergencies that arise and require the assistance of various rescue units (e.g., medical, fire, \& police forces), the rescue units would ideally be allocated quickly and distributedly while aiming to minimize casualties. This is one of many examples of distributed settings with service providers (the rescue units) and service requesters (the emergencies) which we term \textit{service oriented settings}. Allocating the service providers in a distributed manner while aiming for a global optimum is hard to model, let alone achieve, using the existing Distributed Constraint Optimization Problem (DCOP) framework. Hence, the need for a novel approach and corresponding algorithms. We present the Service Oriented Multi-Agent Optimization Problem (SOMAOP), a new framework that overcomes the shortcomings of DCOP in service oriented settings. We evaluate the framework using various algorithms based on auctions and matching algorithms (e.g., Gale Shapely). We empirically show that algorithms based on repeated auctions converge to a high quality solution very fast, while repeated matching problems converge slower, but produce higher quality solutions. We demonstrate the advantages of our approach over standard incomplete DCOP algorithms and a greedy centralized algorithm.

The sheer size of modern neural networks makes model serving a serious computational challenge. A popular class of compression techniques overcomes this challenge by pruning or sparsifying the weights of pretrained networks. While useful, these techniques often face serious tradeoffs between computational requirements and compression quality. In this work, we propose a novel optimization-based pruning framework that considers the combined effect of pruning (and updating) multiple weights subject to a sparsity constraint. Our approach, CHITA, extends the classical Optimal Brain Surgeon framework and results in significant improvements in speed, memory, and performance over existing optimization-based approaches for network pruning. CHITA's main workhorse performs combinatorial optimization updates on a memory-friendly representation of local quadratic approximation(s) of the loss function. On a standard benchmark of pretrained models and datasets, CHITA leads to significantly better sparsity-accuracy tradeoffs than competing methods. For example, for MLPNet with only 2% of the weights retained, our approach improves the accuracy by 63% relative to the state of the art. Furthermore, when used in conjunction with fine-tuning SGD steps, our method achieves significant accuracy gains over the state-of-the-art approaches.

Mean field control (MFC) problems have been introduced to study social optima in very large populations of strategic agents. The main idea is to consider an infinite population and to simplify the analysis by using a mean field approximation. These problems can also be viewed as optimal control problems for McKean-Vlasov dynamics. They have found applications in a wide range of fields, from economics and finance to social sciences and engineering. Usually, the goal for the agents is to minimize a total cost which consists in the integral of a running cost plus a terminal cost. In this work, we consider MFC problems in which there is no terminal cost but, instead, the terminal distribution is prescribed. We call such problems mean field optimal transport problems since they can be viewed as a generalization of classical optimal transport problems when mean field interactions occur in the dynamics or the running cost function. We propose three numerical methods based on neural networks. The first one is based on directly learning an optimal control. The second one amounts to solve a forward-backward PDE system characterizing the solution. The third one relies on a primal-dual approach. We illustrate these methods with numerical experiments conducted on two families of examples.

Bilevel Optimization Programming is used to model complex and conflicting interactions between agents, for example in Robust AI or Privacy-preserving AI. Integrating bilevel mathematical programming within deep learning is thus an essential objective for the Machine Learning community. Previously proposed approaches only consider single-level programming. In this paper, we extend existing single-level optimization programming approaches and thus propose Differentiating through Bilevel Optimization Programming (BiGrad) for end-to-end learning of models that use Bilevel Programming as a layer. BiGrad has wide applicability and can be used in modern machine learning frameworks. BiGrad is applicable to both continuous and combinatorial Bilevel optimization problems. We describe a class of gradient estimators for the combinatorial case which reduces the requirements in terms of computation complexity; for the case of the continuous variable, the gradient computation takes advantage of the push-back approach (i.e. vector-jacobian product) for an efficient implementation. Experiments show that the BiGrad successfully extends existing single-level approaches to Bilevel Programming.