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Interactive machine learning (IML) is a field of research that explores how to leverage both human and computational abilities in decision making systems. IML represents a collaboration between multiple complementary human and machine intelligent systems working as a team, each with their own unique abilities and limitations. This teamwork might mean that both systems take actions at the same time, or in sequence. Two major open research questions in the field of IML are: "How should we design systems that can learn to make better decisions over time with human interaction?" and "How should we evaluate the design and deployment of such systems?" A lack of appropriate consideration for the humans involved can lead to problematic system behaviour, and issues of fairness, accountability, and transparency. Thus, our goal with this work is to present a human-centred guide to designing and evaluating IML systems while mitigating risks. This guide is intended to be used by machine learning practitioners who are responsible for the health, safety, and well-being of interacting humans. An obligation of responsibility for public interaction means acting with integrity, honesty, fairness, and abiding by applicable legal statutes. With these values and principles in mind, we as a machine learning research community can better achieve goals of augmenting human skills and abilities. This practical guide therefore aims to support many of the responsible decisions necessary throughout the iterative design, development, and dissemination of IML systems.

Graph Convolutional Networks (GCNs) are one of the most popular architectures that are used to solve classification problems accompanied by graphical information. We present a rigorous theoretical understanding of the effects of graph convolutions in multi-layer networks. We study these effects through the node classification problem of a non-linearly separable Gaussian mixture model coupled with a stochastic block model. First, we show that a single graph convolution expands the regime of the distance between the means where multi-layer networks can classify the data by a factor of at least $1/\sqrt[4]{\mathbb{E}{\rm deg}}$, where $\mathbb{E}{\rm deg}$ denotes the expected degree of a node. Second, we show that with a slightly stronger graph density, two graph convolutions improve this factor to at least $1/\sqrt[4]{n}$, where $n$ is the number of nodes in the graph. Finally, we provide both theoretical and empirical insights into the performance of graph convolutions placed in different combinations among the layers of a network, concluding that the performance is mutually similar for all combinations of the placement. We present extensive experiments on both synthetic and real-world data that illustrate our results.

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in practice. This article summarizes a selection of the emerging theoretical results on approximation and learning properties of widely used message passing GNNs and higher-order GNNs, focusing on representation, generalization and extrapolation. Along the way, it summarizes mathematical connections.

Machine Learning has been applied to pathology images in research and clinical practice with promising outcomes. However, standard ML models often lack the rigorous evaluation required for clinical decisions. Machine learning techniques for natural images are ill-equipped to deal with pathology images that are significantly large and noisy, require expensive labeling, are hard to interpret, and are susceptible to spurious correlations. We propose a set of practical guidelines for ML evaluation in pathology that address the above concerns. The paper includes measures for setting up the evaluation framework, effectively dealing with variability in labels, and a recommended suite of tests to address issues related to domain shift, robustness, and confounding variables. We hope that the proposed framework will bridge the gap between ML researchers and domain experts, leading to wider adoption of ML techniques in pathology and improving patient outcomes.

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.

Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.

Despite its great success, machine learning can have its limits when dealing with insufficient training data. A potential solution is the additional integration of prior knowledge into the training process which leads to the notion of informed machine learning. In this paper, we present a structured overview of various approaches in this field. We provide a definition and propose a concept for informed machine learning which illustrates its building blocks and distinguishes it from conventional machine learning. We introduce a taxonomy that serves as a classification framework for informed machine learning approaches. It considers the source of knowledge, its representation, and its integration into the machine learning pipeline. Based on this taxonomy, we survey related research and describe how different knowledge representations such as algebraic equations, logic rules, or simulation results can be used in learning systems. This evaluation of numerous papers on the basis of our taxonomy uncovers key methods in the field of informed machine learning.

Graphs are widely used as a popular representation of the network structure of connected data. Graph data can be found in a broad spectrum of application domains such as social systems, ecosystems, biological networks, knowledge graphs, and information systems. With the continuous penetration of artificial intelligence technologies, graph learning (i.e., machine learning on graphs) is gaining attention from both researchers and practitioners. Graph learning proves effective for many tasks, such as classification, link prediction, and matching. Generally, graph learning methods extract relevant features of graphs by taking advantage of machine learning algorithms. In this survey, we present a comprehensive overview on the state-of-the-art of graph learning. Special attention is paid to four categories of existing graph learning methods, including graph signal processing, matrix factorization, random walk, and deep learning. Major models and algorithms under these categories are reviewed respectively. We examine graph learning applications in areas such as text, images, science, knowledge graphs, and combinatorial optimization. In addition, we discuss several promising research directions in this field.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.