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Vine copulas offer flexible multivariate dependence modeling and have become widely used in machine learning, yet structure learning remains a key challenge. Early heuristics like the greedy algorithm of Dissmann are still considered the gold standard, but often suboptimal. We propose random search algorithms that improve structure selection and a statistical framework based on model confidence sets, which provides theoretical guarantees on selection probabilities and a powerful foundation for ensembling. Empirical results on several real-world data sets show that our methods consistently outperform state-of-the-art approaches.

Vine copulas are sophisticated models for multivariate distributions and are increasingly used in machine learning. To facilitate their integration into modern ML pipelines, we introduce the vine computational graph, a DAG that abstracts the multilevel vine structure and associated computations. On this foundation, we devise new algorithms for conditional sampling, efficient sampling-order scheduling, and constructing vine structures for customized conditioning variables. We implement these ideas in torchvinecopulib, a GPU-accelerated Python library built upon PyTorch, delivering improved scalability for fitting, sampling, and density evaluation. Our experiments illustrate how gradient flowing through the vine can improve Vine Copula Autoencoders and that incorporating vines for uncertainty quantification in deep learning can outperform MC-dropout, deep ensembles, and Bayesian Neural Networks in sharpness, calibration, and runtime. By recasting vine copula models as computational graphs, our work connects classical dependence modeling with modern deep-learning toolchains and facilitates the integration of state-of-the-art copula methods in modern machine learning pipelines.

In the mixture of experts model, a common assumption is the linearity between a response variable and covariates. While this assumption has theoretical and computational benefits, it may lead to suboptimal estimates by overlooking potential nonlinear relationships among the variables. To address this limitation, we propose a partially linear structure that incorporates unspecified functions to capture nonlinear relationships. We establish the identifiability of the proposed model under mild conditions and introduce a practical estimation algorithm. We present the performance of our approach through numerical studies, including simulations and real data analysis.

Functional data clustering is to identify heterogeneous morphological patterns in the continuous functions underlying the discrete measurements/observations. Application of functional data clustering has appeared in many publications across various fields of sciences, including but not limited to biology, (bio)chemistry, engineering, environmental science, medical science, psychology, social science, etc. The phenomenal growth of the application of functional data clustering indicates the urgent need for a systematic approach to develop efficient clustering methods and scalable algorithmic implementations. On the other hand, there is abundant literature on the cluster analysis of time series, trajectory data, spatio-temporal data, etc., which are all related to functional data. Therefore, an overarching structure of existing functional data clustering methods will enable the cross-pollination of ideas across various research fields. We here conduct a comprehensive review of original clustering methods for functional data. We propose a systematic taxonomy that explores the connections and differences among the existing functional data clustering methods and relates them to the conventional multivariate clustering methods. The structure of the taxonomy is built on three main attributes of a functional data clustering method and therefore is more reliable than existing categorizations. The review aims to bridge the gap between the functional data analysis community and the clustering community and to generate new principles for functional data clustering.

Nowadays new technologies, and especially artificial intelligence, are more and more established in our society. Big data analysis and machine learning, two sub-fields of artificial intelligence, are at the core of many recent breakthroughs in many application fields (e.g., medicine, communication, finance, ...), including some that are strongly related to our day-to-day life (e.g., social networks, computers, smartphones, ...). In machine learning, significant improvements are usually achieved at the price of an increasing computational complexity and thanks to bigger datasets. Currently, cutting-edge models built by the most advanced machine learning algorithms typically became simultaneously very efficient and profitable but also extremely complex. Their complexity is to such an extent that these models are commonly seen as black-boxes providing a prediction or a decision which can not be interpreted or justified. Nevertheless, whether these models are used autonomously or as a simple decision-making support tool, they are already being used in machine learning applications where health and human life are at stake. Therefore, it appears to be an obvious necessity not to blindly believe everything coming out of those models without a detailed understanding of their predictions or decisions. Accordingly, this thesis aims at improving the interpretability of models built by a specific family of machine learning algorithms, the so-called tree-based methods. Several mechanisms have been proposed to interpret these models and we aim along this thesis to improve their understanding, study their properties, and define their limitations.

Within machine learning, the supervised learning field aims at modeling the input-output relationship of a system, from past observations of its behavior. Decision trees characterize the input-output relationship through a series of nested $if-then-else$ questions, the testing nodes, leading to a set of predictions, the leaf nodes. Several of such trees are often combined together for state-of-the-art performance: random forest ensembles average the predictions of randomized decision trees trained independently in parallel, while tree boosting ensembles train decision trees sequentially to refine the predictions made by the previous ones. The emergence of new applications requires scalable supervised learning algorithms in terms of computational power and memory space with respect to the number of inputs, outputs, and observations without sacrificing accuracy. In this thesis, we identify three main areas where decision tree methods could be improved for which we provide and evaluate original algorithmic solutions: (i) learning over high dimensional output spaces, (ii) learning with large sample datasets and stringent memory constraints at prediction time and (iii) learning over high dimensional sparse input spaces.