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Objective: When patients develop acute respiratory failure, accurately identifying the underlying etiology is essential for determining the best treatment. However, differentiating between common medical diagnoses can be challenging in clinical practice. Machine learning models could improve medical diagnosis by aiding in the diagnostic evaluation of these patients. Materials and Methods: Machine learning models were trained to predict the common causes of acute respiratory failure (pneumonia, heart failure, and/or COPD). Models were trained using chest radiographs and clinical data from the electronic health record (EHR) and applied to an internal and external cohort. Results: The internal cohort of 1,618 patients included 508 (31%) with pneumonia, 363 (22%) with heart failure, and 137 (8%) with COPD based on physician chart review. A model combining chest radiographs and EHR data outperformed models based on each modality alone. Models had similar or better performance compared to a randomly selected physician reviewer. For pneumonia, the combined model area under the receiver operating characteristic curve (AUROC) was 0.79 (0.77-0.79), image model AUROC was 0.74 (0.72-0.75), and EHR model AUROC was 0.74 (0.70-0.76). For heart failure, combined: 0.83 (0.77-0.84), image: 0.80 (0.71-0.81), and EHR: 0.79 (0.75-0.82). For COPD, combined: AUROC = 0.88 (0.83-0.91), image: 0.83 (0.77-0.89), and EHR: 0.80 (0.76-0.84). In the external cohort, performance was consistent for heart failure and increased for COPD, but declined slightly for pneumonia. Conclusions: Machine learning models combining chest radiographs and EHR data can accurately differentiate between common causes of acute respiratory failure. Further work is needed to determine how these models could act as a diagnostic aid to clinicians in clinical settings.

The irresponsible use of ML algorithms in practical settings has received a lot of deserved attention in the recent years. We posit that the traditional system analysis perspective is needed when designing and implementing ML algorithms and systems. Such perspective can provide a formal way for evaluating and enabling responsible ML practices. In this paper, we review components of the System Analysis methodology and highlight how they connect and enable responsible practices of ML design.

Despite significant advances in the field of deep learning in applications to various fields, explaining the inner processes of deep learning models remains an important and open question. The purpose of this article is to describe and substantiate the geometric and topological view of the learning process of neural networks. Our attention is focused on the internal representation of neural networks and on the dynamics of changes in the topology and geometry of the data manifold on different layers. We also propose a method for assessing the generalizing ability of neural networks based on topological descriptors. In this paper, we use the concepts of topological data analysis and intrinsic dimension, and we present a wide range of experiments on different datasets and different configurations of convolutional neural network architectures. In addition, we consider the issue of the geometry of adversarial attacks in the classification task and spoofing attacks on face recognition systems. Our work is a contribution to the development of an important area of explainable and interpretable AI through the example of computer vision.

As a distributed learning paradigm, Federated Learning (FL) faces the communication bottleneck issue due to many rounds of model synchronization and aggregation. Heterogeneous data further deteriorates the situation by causing slow convergence. Although the impact of data heterogeneity on supervised FL has been widely studied, the related investigation for Federated Reinforcement Learning (FRL) is still in its infancy. In this paper, we first define the type and level of data heterogeneity for policy gradient based FRL systems. By inspecting the connection between the global and local objective functions, we prove that local training can benefit the global objective, if the local update is properly penalized by the total variation (TV) distance between the local and global policies. A necessary condition for the global policy to be learn-able from the local policy is also derived, which is directly related to the heterogeneity level. Based on the theoretical result, a Kullback-Leibler (KL) divergence based penalty is proposed, which, different from the conventional method that penalizes the model divergence in the parameter space, directly constrains the model outputs in the distribution space. By jointly penalizing the divergence of the local policy from the global policy with a global penalty and constraining each iteration of the local training with a local penalty, the proposed method achieves a better trade-off between training speed (step size) and convergence. Experiment results on two popular RL experiment platforms demonstrate the advantage of the proposed algorithm over existing methods in accelerating and stabilizing the training process with heterogeneous data.

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

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.

Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.

In recent years, mobile devices have gained increasingly development with stronger computation capability and larger storage. Some of the computation-intensive machine learning and deep learning tasks can now be run on mobile devices. To take advantage of the resources available on mobile devices and preserve users' privacy, the idea of mobile distributed machine learning is proposed. It uses local hardware resources and local data to solve machine learning sub-problems on mobile devices, and only uploads computation results instead of original data to contribute to the optimization of the global model. This architecture can not only relieve computation and storage burden on servers, but also protect the users' sensitive information. Another benefit is the bandwidth reduction, as various kinds of local data can now participate in the training process without being uploaded to the server. In this paper, we provide a comprehensive survey on recent studies of mobile distributed machine learning. We survey a number of widely-used mobile distributed machine learning methods. We also present an in-depth discussion on the challenges and future directions in this area. We believe that this survey can demonstrate a clear overview of mobile distributed machine learning and provide guidelines on applying mobile distributed machine learning to real applications.

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.