Graph Neural Networks (GNNs) have recently been used for node and graph classification tasks with great success, but GNNs model dependencies among the attributes of nearby neighboring nodes rather than dependencies among observed node labels. In this work, we consider the task of inductive node classification using GNNs in supervised and semi-supervised settings, with the goal of incorporating label dependencies. Because current GNNs are not universal (i.e., most-expressive) graph representations, we propose a general collective learning approach to increase the representation power of any existing GNN. Our framework combines ideas from collective classification with self-supervised learning, and uses a Monte Carlo approach to sampling embeddings for inductive learning across graphs. We evaluate performance on five real-world network datasets and demonstrate consistent, significant improvement in node classification accuracy, for a variety of state-of-the-art GNNs.

We propose a generative model for the spatio-temporal distribution of high dimensional categorical observations. These are commonly produced by robots equipped with an imaging sensor such as a camera, paired with an image classifier, potentially producing observations over thousands of categories. The proposed approach combines the use of Dirichlet distributions to model sparse co-occurrence relations between the observed categories using a latent variable, and Gaussian processes to model the latent variable's spatio-temporal distribution. Experiments in this paper show that the resulting model is able to efficiently and accurately approximate the temporal distribution of high dimensional categorical measurements such as taxonomic observations of microscopic organisms in the ocean, even in unobserved (held out) locations, far from other samples. This work's primary motivation is to enable deployment of informative path planning techniques over high dimensional categorical fields, which until now have been limited to scalar or low dimensional vector observations.

Naloxone, an opioid antagonist, has been widely used to save lives from opioid overdose, a leading cause for death in the opioid epidemic. However, naloxone has short brain retention ability, which limits its therapeutic efficacy. Developing better opioid antagonists is critical in combating the opioid epidemic.Instead of exhaustively searching in a huge chemical space for better opioid antagonists, we adopt reinforcement learning which allows efficient gradient-based search towards molecules with desired physicochemical and/or biological properties. Specifically, we implement a deep reinforcement learning framework to discover potential lead compounds as better opioid antagonists with enhanced brain retention ability. A customized multi-objective reward function is designed to bias the generation towards molecules with both sufficient opioid antagonistic effect and enhanced brain retention ability. Thorough evaluation demonstrates that with this framework, we are able to identify valid, novel and feasible molecules with multiple desired properties, which has high potential in drug discovery.

In this work we evaluate the impact of digitally altered images on the performance of artificial neural networks. We explore factors that negatively affect the ability of an image classification model to produce consistent and accurate results. A model's ability to classify is negatively influenced by alterations to images as a result of digital abnormalities or changes in the physical environment. The focus of this paper is to discover and replicate scenarios that modify the appearance of an image and evaluate them on state-of-the-art machine learning models. Our contributions present various training techniques that enhance a model's ability to generalize and improve robustness against these alterations.

Chest X-ray is the first imaging technique that plays an important role in the diagnosis of COVID-19 disease. Due to the high availability of large-scale annotated image datasets, great success has been achieved using convolutional neural networks (CNN s) for image recognition and classification. However, due to the limited availability of annotated medical images, the classification of medical images remains the biggest challenge in medical diagnosis. Thanks to transfer learning, an effective mechanism that can provide a promising solution by transferring knowledge from generic object recognition tasks to domain-specific tasks. In this paper, we validate and adopt our previously developed CNN, called Decompose, Transfer, and Compose (DeTraC), for the classification of COVID-19 chest X-ray images. DeTraC can deal with any irregularities in the image dataset by investigating its class boundaries using a class decomposition mechanism. The experimental results showed the capability of DeTraC in the detection of COVID-19 cases from a comprehensive image dataset collected from several hospitals around the world. High accuracy of 95.12% (with a sensitivity of 97.91%, a specificity of 91.87%, and a precision of 93.36%) was achieved by DeTraC in the detection of COVID-19 X-ray images from normal, and severe acute respiratory syndrome cases.

This work investigates the detection of instabilities that may occur when utilizing deep learning models for image reconstruction tasks. Although neural networks often empirically outperform traditional reconstruction methods, their usage for sensitive medical applications remains controversial. Indeed, in a recent series of works, it has been demonstrated that deep learning approaches are susceptible to various types of instabilities, caused for instance by adversarial noise or out-of-distribution features. It is argued that this phenomenon can be observed regardless of the underlying architecture and that there is no easy remedy. Based on this insight, the present work demonstrates on two use cases how uncertainty quantification methods can be employed as instability detectors. In particular, it is shown that the recently proposed Interval Neural Networks are highly effective in revealing instabilities of reconstructions. Such an ability is crucial to ensure a safe use of deep learning-based methods for medical image reconstruction.

In statistics and machine learning, feature selection is the process of picking a subset of relevant attributes for utilizing in a predictive model. Recently, rough set-based feature selection techniques, that employ feature dependency to perform selection process, have been drawn attention. Classification of tumors based on gene expression is utilized to diagnose proper treatment and prognosis of the disease in bioinformatics applications. Microarray gene expression data includes superfluous feature genes of high dimensionality and smaller training instances. Since exact supervised classification of gene expression instances in such high-dimensional problems is very complex, the selection of appropriate genes is a crucial task for tumor classification. In this study, we present a new technique for gene selection using a discernibility matrix of fuzzy-rough sets. The proposed technique takes into account the similarity of those instances that have the same and different class labels to improve the gene selection results, while the state-of-the art previous approaches only address the similarity of instances with different class labels. To meet that requirement, we extend the Johnson reducer technique into the fuzzy case. Experimental results demonstrate that this technique provides better efficiency compared to the state-of-the-art approaches.

This paper focuses on generalization performance analysis for distributed algorithms in the framework of learning theory. Taking distributed kernel ridge regression (DKRR) for example, we succeed in deriving its optimal learning rates in expectation and providing theoretically optimal ranges of the number of local processors. Due to the gap between theory and experiments, we also deduce optimal learning rates for DKRR in probability to essentially reflect the generalization performance and limitations of DKRR. Furthermore, we propose a communication strategy to improve the learning performance of DKRR and demonstrate the power of communications in DKRR via both theoretical assessments and numerical experiments.

When ranking big data observations such as colleges in the United States, diverse consumers reveal heterogeneous preferences. The objective of this paper is to sort out a linear ordering for these observations and to recommend strategies to improve their relative positions in the ranking. A properly sorted solution could help consumers make the right choices, and governments make wise policy decisions. Previous researchers have applied exogenous weighting or multivariate regression approaches to sort big data objects, ignoring their variety and variability. By recognizing the diversity and heterogeneity among both the observations and the consumers, we instead apply endogenous weighting to these contradictory revealed preferences. The outcome is a consistent steady-state solution to the counterbalance equilibrium within these contradictions. The solution takes into consideration the spillover effects of multiple-step interactions among the observations. When information from data is efficiently revealed in preferences, the revealed preferences greatly reduce the volume of the required data in the sorting process. The employed approach can be applied in many other areas, such as sports team ranking, academic journal ranking, voting, and real effective exchange rates.

This paper addresses the difficulty of forecasting multiple financial time series (TS) conjointly using deep neural networks (DNN). We investigate whether DNN-based models could forecast these TS more efficiently by learning their representation directly. To this end, we make use of the dynamic factor graph (DFG) from that we enhance by proposing a novel variable-length attention-based mechanism to render it memory-augmented. Using this mechanism, we propose an unsupervised DNN architecture for multivariate TS forecasting that allows to learn and take advantage of the relationships between these TS. We test our model on two datasets covering 19 years of investment funds activities. Our experimental results show that our proposed approach outperforms significantly typical DNN-based and statistical models at forecasting their 21-day price trajectory.