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Plasma physics simulations create complex datasets for which researchers need state-of-the-art visualization tools to gain insights. These datasets are 3D in nature but are commonly depicted and analyzed using 2D idioms displayed on 2D screens. These offer limited understandability in a domain where spatial awareness is key. Virtual reality (VR) can be used as an alternative to conventional means for analyzing such datasets. VR has been known to improve depth and spatial relationship perception, which are fundamental for obtaining insights into 3D plasma morphology. Likewise, VR can potentially increase user engagement by offering more immersive and enjoyable experiences. Methods This study presents PlasmaVR, a proof-of-concept VR tool for visualizing datasets resulting from plasma physics simulations. It enables immersive multidimensional data visualization of particles, scalar, and vector fields and uses a more natural interface. The study includes user evaluation with domain experts where PlasmaVR was employed to assess the possible benefits of immersive environments in plasma physics visualization. The experimental group comprised five plasma physics researchers who were asked to perform tasks designed to represent their typical analysis workflow. To assess the suitability of the prototype for the different types of tasks, a set of objective metrics, such as completion time and number of errors, were measured. The prototype's usability was also evaluated using a standard System Usability Survey questionnaire.

Deep clustering can optimize representations of instances (i.e., representation learning) and explore the inherent data distribution (i.e., clustering) simultaneously, which demonstrates a superior performance over conventional clustering methods with given features. However, the coupled objective implies a trivial solution that all instances collapse to the uniform features. To tackle the challenge, a two-stage training strategy is developed for decoupling, where it introduces an additional pre-training stage for representation learning and then fine-tunes the obtained model for clustering. Meanwhile, one-stage methods are developed mainly for representation learning rather than clustering, where various constraints for cluster assignments are designed to avoid collapsing explicitly. Despite the success of these methods, an appropriate learning objective tailored for deep clustering has not been investigated sufficiently. In this work, we first show that the prevalent discrimination task in supervised learning is unstable for one-stage clustering due to the lack of ground-truth labels and positive instances for certain clusters in each mini-batch. To mitigate the issue, a novel stable cluster discrimination (SeCu) task is proposed and a new hardness-aware clustering criterion can be obtained accordingly. Moreover, a global entropy constraint for cluster assignments is studied with efficient optimization. Extensive experiments are conducted on benchmark data sets and ImageNet. SeCu achieves state-of-the-art performance on all of them, which demonstrates the effectiveness of one-stage deep clustering. Code is available at \url{//github.com/idstcv/SeCu}.

A typical setup in many machine learning scenarios involves a server that holds a model and a user that possesses data, and the challenge is to perform inference while safeguarding the privacy of both parties. Private Inference has been extensively explored in recent years, mainly from a cryptographic standpoint via techniques like homomorphic encryption and multiparty computation. These approaches often come with high computational overhead and may degrade the accuracy of the model. In our work, we take a different approach inspired by the Private Information Retrieval literature. We view private inference as the task of retrieving inner products of parameter vectors with the data, a fundamental operation in many machine learning models. We introduce schemes that enable such retrieval of inner products for models with quantized (i.e., restricted to a finite set) weights; such models are extensively used in practice due to a wide range of benefits. In addition, our schemes uncover a fundamental tradeoff between user and server privacy. Our information-theoretic approach is applicable to a wide range of problems and robust in privacy guarantees for both the user and the server.

A popular perspective in Reinforcement learning (RL) casts the problem as probabilistic inference on a graphical model of the Markov decision process (MDP). The core object of study is the probability of each state-action pair being visited under the optimal policy. Previous approaches to approximate this quantity can be arbitrarily poor, leading to algorithms that do not implement genuine statistical inference and consequently do not perform well in challenging problems. In this work, we undertake a rigorous Bayesian treatment of the posterior probability of state-action optimality and clarify how it flows through the MDP. We first reveal that this quantity can indeed be used to generate a policy that explores efficiently, as measured by regret. Unfortunately, computing it is intractable, so we derive a new variational Bayesian approximation yielding a tractable convex optimization problem and establish that the resulting policy also explores efficiently. We call our approach VAPOR and show that it has strong connections to Thompson sampling, K-learning, and maximum entropy exploration. We conclude with some experiments demonstrating the performance advantage of a deep RL version of VAPOR.

Federated learning (FL) has been proposed to protect data privacy and virtually assemble the isolated data silos by cooperatively training models among organizations without breaching privacy and security. However, FL faces heterogeneity from various aspects, including data space, statistical, and system heterogeneity. For example, collaborative organizations without conflict of interest often come from different areas and have heterogeneous data from different feature spaces. Participants may also want to train heterogeneous personalized local models due to non-IID and imbalanced data distribution and various resource-constrained devices. Therefore, heterogeneous FL is proposed to address the problem of heterogeneity in FL. In this survey, we comprehensively investigate the domain of heterogeneous FL in terms of data space, statistical, system, and model heterogeneity. We first give an overview of FL, including its definition and categorization. Then, We propose a precise taxonomy of heterogeneous FL settings for each type of heterogeneity according to the problem setting and learning objective. We also investigate the transfer learning methodologies to tackle the heterogeneity in FL. We further present the applications of heterogeneous FL. Finally, we highlight the challenges and opportunities and envision promising future research directions toward new framework design and trustworthy approaches.

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.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

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.

As a new classification platform, deep learning has recently received increasing attention from researchers and has been successfully applied to many domains. In some domains, like bioinformatics and robotics, it is very difficult to construct a large-scale well-annotated dataset due to the expense of data acquisition and costly annotation, which limits its development. Transfer learning relaxes the hypothesis that the training data must be independent and identically distributed (i.i.d.) with the test data, which motivates us to use transfer learning to solve the problem of insufficient training data. This survey focuses on reviewing the current researches of transfer learning by using deep neural network and its applications. We defined deep transfer learning, category and review the recent research works based on the techniques used in deep transfer learning.

Deep learning has yielded state-of-the-art performance on many natural language processing tasks including named entity recognition (NER). However, this typically requires large amounts of labeled data. In this work, we demonstrate that the amount of labeled training data can be drastically reduced when deep learning is combined with active learning. While active learning is sample-efficient, it can be computationally expensive since it requires iterative retraining. To speed this up, we introduce a lightweight architecture for NER, viz., the CNN-CNN-LSTM model consisting of convolutional character and word encoders and a long short term memory (LSTM) tag decoder. The model achieves nearly state-of-the-art performance on standard datasets for the task while being computationally much more efficient than best performing models. We carry out incremental active learning, during the training process, and are able to nearly match state-of-the-art performance with just 25\% of the original training data.