Unsupervised (or self-supervised) graph representation learning is essential to facilitate various graph data mining tasks when external supervision is unavailable. The challenge is to encode the information about the graph structure and the attributes associated with the nodes and edges into a low dimensional space. Most existing unsupervised methods promote similar representations across nodes that are topologically close. Recently, it was shown that leveraging additional graph-level information, e.g., information that is shared among all nodes, encourages the representations to be mindful of the global properties of the graph, which greatly improves their quality. However, in most graphs, there is significantly more structure that can be captured, e.g., nodes tend to belong to (multiple) clusters that represent structurally similar nodes. Motivated by this observation, we propose a graph representation learning method called Graph InfoClust (GIC), that seeks to additionally capture cluster-level information content. These clusters are computed by a differentiable K-means method and are jointly optimized by maximizing the mutual information between nodes of the same clusters. This optimization leads the node representations to capture richer information and nodal interactions, which improves their quality. Experiments show that GIC outperforms state-of-art methods in various downstream tasks (node classification, link prediction, and node clustering) with a 0.9% to 6.1% gain over the best competing approach, on average.

We present a new meta-learning approach for supervised anomaly classification / one-class classification using set equivariant networks. We focus our experiments on an astronomy application. Our problem setting is composed of a set of classification tasks. Each task has a (small) set of positive, labeled examples and a larger set of unlabeled examples. We expect the positive instances to be much more uncommon (i.e. 'anomalies') than the negative ones ('normal' class). We propose a novel use of equivariant networks for this setting. Specifically we use Deep Sets, which was developed for point-clouds and unordered sets and is equivariant to permutation. We propose to consider the set of positive examples of a given task as a 'point-cloud'. The key idea is that the network directly takes as input the set of positive examples in addition to the current example to classify. This allows the model to predict at test-time on new tasks using only positive labeled examples (i.e 'One-Class classification' setting) by design, potentially without retraining. However, the model is trained in a meta-learning regime on a dataset of several tasks with full-supervision (positive and negative labels). This setup is motivated by our target application on stellar streams. Streams are groups of stars sharing specific properties in various features. For a detected stream, we can determine a set of stars that likely belong to the stream. We aim to characterize the membership of all other nearby stars. We build a meta-dataset of simulated streams injected onto real data and evaluate on unseen synthetic streams and one known stream. Our experiments show encouraging results to explore furthermore equivariant networks for anomaly or 'one-class' classification in a meta-learning regime.

This thesis focuses on the research and development of the Hemodynamic Tissue Signature (HTS) method: an unsupervised machine learning approach to describe the vascular heterogeneity of glioblastomas by means of perfusion MRI analysis. The HTS builds on the concept of habitats. An habitat is defined as a sub-region of the lesion with a particular MRI profile describing a specific physiological behavior. The HTS method delineates four habitats within the glioblastoma: the High Angiogenic Tumor (HAT) habitat, as the most perfused region of the enhancing tumor; the Low Angiogenic Tumor (LAT) habitat, as the region of the enhancing tumor with a lower angiogenic profile; the potentially Infiltrated Peripheral Edema (IPE) habitat, as the non-enhancing region adjacent to the tumor with elevated perfusion indexes; and the Vasogenic Peripheral Edema (VPE) habitat, as the remaining edema of the lesion with the lowest perfusion profile. The results of this thesis have been published in ten scientific contributions, including top-ranked journals and conferences in the areas of Medical Informatics, Statistics and Probability, Radiology & Nuclear Medicine, Machine Learning and Data Mining and Biomedical Engineering. An industrial patent registered in Spain (ES201431289A), Europe (EP3190542A1) and EEUU (US20170287133A1) was also issued, summarizing the efforts of the thesis to generate tangible assets besides the academic revenue obtained from research publications. Finally, the methods, technologies and original ideas conceived in this thesis led to the foundation of ONCOANALYTICS CDX, a company framed into the business model of companion diagnostics for pharmaceutical compounds, thought as a vehicle to facilitate the industrialization of the ONCOhabitats technology.

As a technology ML is oblivious to societal good or bad, and thus, the field of fair machine learning has stepped up to propose multiple mathematical definitions, algorithms, and systems to ensure different notions of fairness in ML applications. Given the multitude of propositions, it has become imperative to formally verify the fairness metrics satisfied by different algorithms on different datasets. In this paper, we propose a \textit{stochastic satisfiability} (SSAT) framework, Justicia, that formally verifies different fairness measures of supervised learning algorithms with respect to the underlying data distribution. We instantiate Justicia on multiple classification and bias mitigation algorithms, and datasets to verify different fairness metrics, such as disparate impact, statistical parity, and equalized odds. Justicia is scalable, accurate, and operates on non-Boolean and compound sensitive attributes unlike existing distribution-based verifiers, such as FairSquare and VeriFair. Being distribution-based by design, Justicia is more robust than the verifiers, such as AIF360, that operate on specific test samples. We also theoretically bound the finite-sample error of the verified fairness measure.

The goal of fairness in classification is to learn a classifier that does not discriminate against groups of individuals based on sensitive attributes, such as race and gender. One approach to designing fair algorithms is to use relaxations of fairness notions as regularization terms or in a constrained optimization problem. We observe that the hyperbolic tangent function can approximate the indicator function. We leverage this property to define a differentiable relaxation that approximates fairness notions provably better than existing relaxations. In addition, we propose a model-agnostic multi-objective architecture that can simultaneously optimize for multiple fairness notions and multiple sensitive attributes and supports all statistical parity-based notions of fairness. We use our relaxation with the multi-objective architecture to learn fair classifiers. Experiments on public datasets show that our method suffers a significantly lower loss of accuracy than current debiasing algorithms relative to the unconstrained model.

Detecting substructure within strongly lensed images is a promising route to shed light on the nature of dark matter. It is a challenging task, which traditionally requires detailed lens modeling and source reconstruction, taking weeks to analyze each system. We use machine learning to circumvent the need for lens and source modeling and develop a method to both locate subhalos in an image as well as determine their mass using the technique of image segmentation. The network is trained on images with a single subhalo located near the Einstein ring. Training in this way allows the network to learn the gravitational lensing of light and it is then able to accurately detect entire populations of substructure, even far from the Einstein ring. In images with a single subhalo and without noise, the network detects subhalos of mass $10^6 M_{\odot}$ 62% of the time and 78% of these detected subhalos are predicted in the correct mass bin. The detection accuracy increases for heavier masses. When random noise at the level of 1% of the mean brightness of the image is included (which is a realistic approximation HST, for sources brighter than magnitude 20), the network loses sensitivity to the low-mass subhalos; with noise, the $10^{8.5}M_{\odot}$ subhalos are detected 86% of the time, but the $10^8 M_{\odot}$ subhalos are only detected 38% of the time. The false-positive rate is around 2 false subhalos per 100 images with and without noise, coming mostly from masses $\leq10^8 M_{\odot}$. With good accuracy and a low false-positive rate, counting the number of pixels assigned to each subhalo class over multiple images allows for a measurement of the subhalo mass function (SMF). When measured over five mass bins from $10^8 M_{\odot}$ to $10^{10} M_{\odot}$ the SMF slope is recovered with an error of 14.2 (16.3)% for 10 images, and this improves to 2.1 (2.6)% for 1000 images without (with 1%) noise.

This vision paper demonstrates that it is crucial to consider Return-on-Investment (ROI) when performing Data Analytics. Decisions on "How much analytics is needed"? are hard to answer. ROI could guide for decision support on the What?, How?, and How Much? analytics for a given problem. Method: The proposed conceptual framework is validated through two empirical studies that focus on requirements dependencies extraction in the Mozilla Firefox project. The two case studies are (i) Evaluation of fine-tuned BERT against Naive Bayes and Random Forest machine learners for binary dependency classification and (ii) Active Learning against passive Learning (random sampling) for REQUIRES dependency extraction. For both the cases, their analysis investment (cost) is estimated, and the achievable benefit from DA is predicted, to determine a break-even point of the investigation. Results: For the first study, fine-tuned BERT performed superior to the Random Forest, provided that more than 40% of training data is available. For the second, Active Learning achieved higher F1 accuracy within fewer iterations and higher ROI compared to Baseline (Random sampling based RF classifier). In both the studies, estimate on, How much analysis likely would pay off for the invested efforts?, was indicated by the break-even point. Conclusions: Decisions for the depth and breadth of DA of empirical data should not be made solely based on the accuracy measures. Since ROI-driven Data Analytics provides a simple yet effective direction to discover when to stop further investigation while considering the cost and value of the various types of analysis, it helps to avoid over-analyzing empirical data.

Much recent research has shed light on the development of the relation-dependent but content-independent framework for social spammer detection. This is largely because the relation among users is difficult to be altered when spammers attempt to conceal their malicious intents. Our study investigates the spammer detection problem in the context of multi-relation social networks, and makes an attempt to fully exploit the sequences of heterogeneous relations for enhancing the detection accuracy. Specifically, we present the Multi-level Dependency Model (MDM). The MDM is able to exploit user's long-term dependency hidden in their relational sequences along with short-term dependency. Moreover, MDM fully considers short-term relational sequences from the perspectives of individual-level and union-level, due to the fact that the type of short-term sequences is multi-folds. Experimental results on a real-world multi-relational social network demonstrate the effectiveness of our proposed MDM on multi-relational social spammer detection.

With the success of big data and artificial intelligence in many fields, the applications of big data driven models are expected in financial risk management especially credit scoring and rating. Under the premise of data privacy protection, we propose a projected gradient-based method in the vertical federated learning framework for the traditional scorecard, which is based on logistic regression with bounded constraints, namely FL-LRBC. The latter enables multiple agencies to jointly train an optimized scorecard model in a single training session. It leads to the formation of the model with positive coefficients, while the time-consuming parameter-tuning process can be avoided. Moreover, the performance in terms of both AUC and the Kolmogorov-Smirnov (KS) statistics is significantly improved due to data enrichment using FL-LRBC. At present, FL-LRBC has already been applied to credit business in a China nation-wide financial holdings group.

Fairness in machine learning has received considerable attention. However, most studies on fair learning focus on either supervised learning or unsupervised learning. Very few consider semi-supervised settings. Yet, in reality, most machine learning tasks rely on large datasets that contain both labeled and unlabeled data. One of key issues with fair learning is the balance between fairness and accuracy. Previous studies arguing that increasing the size of the training set can have a better trade-off. We believe that increasing the training set with unlabeled data may achieve the similar result. Hence, we develop a framework for fair semi-supervised learning, which is formulated as an optimization problem. This includes classifier loss to optimize accuracy, label propagation loss to optimize unlabled data prediction, and fairness constraints over labeled and unlabeled data to optimize the fairness level. The framework is conducted in logistic regression and support vector machines under the fairness metrics of disparate impact and disparate mistreatment. We theoretically analyze the source of discrimination in semi-supervised learning via bias, variance and noise decomposition. Extensive experiments show that our method is able to achieve fair semi-supervised learning, and reach a better trade-off between accuracy and fairness than fair supervised learning.