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The Fr\'echet mean is an important statistical summary and measure of centrality of data; it has been defined and studied for persistent homology captured by persistence diagrams. However, the complicated geometry of the space of persistence diagrams implies that the Fr\'echet mean for a given set of persistence diagrams is not necessarily unique, which prohibits theoretical guarantees for empirical means with respect to population means. In this paper, we derive a variance expression for a set of persistence diagrams exhibiting a multi-matching between the persistence points known as a grouping. Moreover, we propose a condition for groupings, which we refer to as flatness: sets of persistence diagrams that exhibit flat groupings give rise to unique Fr\'echet means. We derive a finite sample convergence result for general groupings, which results in convergence for Fr\'echet means if the groupings are flat. Finally, we interpret flat groupings in a recently-proposed general framework of Fr\'echet means in Alexandrov geometry. Together with recent results from Alexandrov geometry, this allows for the first derivation of a finite sample convergence rate for sets of persistence diagrams and lays the ground for viability of the Fr\'echet mean as a practical statistical summary of persistent homology.

Metaheuristics are widely recognized gradient-free solvers to hard problems that do not meet the rigorous mathematical assumptions of conventional solvers. The automated design of metaheuristic algorithms provides an attractive path to relieve manual design effort and gain enhanced performance beyond human-made algorithms. However, the specific algorithm prototype and linear algorithm representation in the current automated design pipeline restrict the design within a fixed algorithm structure, which hinders discovering novelties and diversity across the metaheuristic family. To address this challenge, this paper proposes a general framework, AutoOpt, for automatically designing metaheuristic algorithms with diverse structures. AutoOpt contains three innovations: (i) A general algorithm prototype dedicated to covering the metaheuristic family as widely as possible. It promotes high-quality automated design on different problems by fully discovering potentials and novelties across the family. (ii) A directed acyclic graph algorithm representation to fit the proposed prototype. Its flexibility and evolvability enable discovering various algorithm structures in a single run of design, thus boosting the possibility of finding high-performance algorithms. (iii) A graph representation embedding method offering an alternative compact form of the graph to be manipulated, which ensures AutoOpt's generality. Experiments on numeral functions and real applications validate AutoOpt's efficiency and practicability.

For solving combinatorial optimisation problems with metaheuristics, different search operators are applied for sampling new solutions in the neighbourhood of a given solution. It is important to understand the relationship between operators for various purposes, e.g., adaptively deciding when to use which operator to find optimal solutions efficiently. However, it is difficult to theoretically analyse this relationship, especially in the complex solution space of combinatorial optimisation problems. In this paper, we propose to empirically analyse the relationship between operators in terms of the correlation between their local optima and develop a measure for quantifying their relationship. The comprehensive analyses on a wide range of capacitated vehicle routing problem benchmark instances show that there is a consistent pattern in the correlation between commonly used operators. Based on this newly proposed local optima correlation metric, we propose a novel approach for adaptively selecting among the operators during the search process. The core intention is to improve search efficiency by preventing wasting computational resources on exploring neighbourhoods where the local optima have already been reached. Experiments on randomly generated instances and commonly used benchmark datasets are conducted. Results show that the proposed approach outperforms commonly used adaptive operator selection methods.

The adoption of machine learning in applications where it is crucial to ensure fairness and accountability has led to a large number of model proposals in the literature, largely formulated as optimisation problems with constraints reducing or eliminating the effect of sensitive attributes on the response. While this approach is very flexible from a theoretical perspective, the resulting models are somewhat black-box in nature: very little can be said about their statistical properties, what are the best practices in their applied use, and how they can be extended to problems other than those they were originally designed for. Furthermore, the estimation of each model requires a bespoke implementation involving an appropriate solver which is less than desirable from a software engineering perspective. In this paper, we describe the fairml R package which implements our previous work (Scutari, Panero, and Proissl 2022) and related models in the literature. fairml is designed around classical statistical models (generalised linear models) and penalised regression results (ridge regression) to produce fair models that are interpretable and whose properties are well-known. The constraint used to enforce fairness is orthogonal to model estimation, making it possible to mix-and-match the desired model family and fairness definition for each application. Furthermore, fairml provides facilities for model estimation, model selection and validation including diagnostic plots.

Many experimental time series measurements share unobserved causal drivers. Examples include genes targeted by transcription factors, ocean flows influenced by large-scale atmospheric currents, and motor circuits steered by descending neurons. Reliably inferring this unseen driving force is necessary to understand the intermittent nature of top-down control schemes in diverse biological and engineered systems. Here, we introduce a new unsupervised learning algorithm that uses recurrences in time series measurements to gradually reconstruct an unobserved driving signal. Drawing on the mathematical theory of skew-product dynamical systems, we identify recurrence events shared across response time series, which implicitly define a recurrence graph with glass-like structure. As the amount or quality of observed data improves, this recurrence graph undergoes a percolation transition manifesting as weak ergodicity breaking for random walks on the induced landscape -- revealing the shared driver's dynamics, even in the presence of strongly corrupted or noisy measurements. Across several thousand random dynamical systems, we empirically quantify the dependence of reconstruction accuracy on the rate of information transfer from a chaotic driver to the response systems, and we find that effective reconstruction proceeds through gradual approximation of the driver's dominant orbit topology. Through extensive benchmarks against classical and neural-network-based signal processing techniques, we demonstrate our method's strong ability to extract causal driving signals from diverse real-world datasets spanning ecology, genomics, fluid dynamics, and physiology.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

We present self-supervised geometric perception (SGP), the first general framework to learn a feature descriptor for correspondence matching without any ground-truth geometric model labels (e.g., camera poses, rigid transformations). Our first contribution is to formulate geometric perception as an optimization problem that jointly optimizes the feature descriptor and the geometric models given a large corpus of visual measurements (e.g., images, point clouds). Under this optimization formulation, we show that two important streams of research in vision, namely robust model fitting and deep feature learning, correspond to optimizing one block of the unknown variables while fixing the other block. This analysis naturally leads to our second contribution -- the SGP algorithm that performs alternating minimization to solve the joint optimization. SGP iteratively executes two meta-algorithms: a teacher that performs robust model fitting given learned features to generate geometric pseudo-labels, and a student that performs deep feature learning under noisy supervision of the pseudo-labels. As a third contribution, we apply SGP to two perception problems on large-scale real datasets, namely relative camera pose estimation on MegaDepth and point cloud registration on 3DMatch. We demonstrate that SGP achieves state-of-the-art performance that is on-par or superior to the supervised oracles trained using ground-truth labels.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

Knowledge graph completion aims to predict missing relations between entities in a knowledge graph. While many different methods have been proposed, there is a lack of a unifying framework that would lead to state-of-the-art results. Here we develop PathCon, a knowledge graph completion method that harnesses four novel insights to outperform existing methods. PathCon predicts relations between a pair of entities by: (1) Considering the Relational Context of each entity by capturing the relation types adjacent to the entity and modeled through a novel edge-based message passing scheme; (2) Considering the Relational Paths capturing all paths between the two entities; And, (3) adaptively integrating the Relational Context and Relational Path through a learnable attention mechanism. Importantly, (4) in contrast to conventional node-based representations, PathCon represents context and path only using the relation types, which makes it applicable in an inductive setting. Experimental results on knowledge graph benchmarks as well as our newly proposed dataset show that PathCon outperforms state-of-the-art knowledge graph completion methods by a large margin. Finally, PathCon is able to provide interpretable explanations by identifying relations that provide the context and paths that are important for a given predicted relation.

The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.