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This paper investigates a new downlink nonorthogonal multiple access (NOMA) system, where a multiantenna unmanned aerial vehicle (UAV) is powered by wireless power transfer (WPT) and serves as the base station for multiple pairs of ground users (GUs) running NOMA in each pair. An energy efficiency (EE) maximization problem is formulated to jointly optimize the WPT time and the placement for the UAV, and the allocation of the UAV's transmit power between different NOMA user pairs and within each pair. To efficiently solve this nonconvex problem, we decompose the problem into three subproblems using block coordinate descent. For the subproblem of intra-pair power allocation within each NOMA user pair, we construct a supermodular game with confirmed convergence to a Nash equilibrium. Given the intra-pair power allocation, successive convex approximation is applied to convexify and solve the subproblem of WPT time allocation and inter-pair power allocation between the user pairs. Finally, we solve the subproblem of UAV placement by using the Lagrange multiplier method. Simulations show that our approach can substantially outperform its alternatives that do not use NOMA and WPT techniques or that do not optimize the UAV location.

The latest biological findings discover that the motionless 'lock-and-key' theory is no longer applicable and the flexibility of both the receptor and ligand plays a significant role in helping understand the principles of the binding affinity prediction. Based on this mechanism, molecular dynamics (MD) simulations have been invented as a useful tool to investigate the dynamical properties of this molecular system. However, the computational expenditure prohibits the growth of reported protein trajectories. To address this insufficiency, we present a novel spatial-temporal pre-training protocol, PretrainMD, to grant the protein encoder the capacity to capture the time-dependent geometric mobility along MD trajectories. Specifically, we introduce two sorts of self-supervised learning tasks: an atom-level denoising generative task and a protein-level snapshot ordering task. We validate the effectiveness of PretrainMD through the PDBbind dataset for both linear-probing and fine-tuning. Extensive experiments show that our PretrainMD exceeds most state-of-the-art methods and achieves comparable performance. More importantly, through visualization we discover that the learned representations by pre-training on MD trajectories without any label from the downstream task follow similar patterns of the magnitude of binding affinities. This strongly aligns with the fact that the motion of the interactions of protein and ligand maintains the key information of their binding. Our work provides a promising perspective of self-supervised pre-training for protein representations with very fine temporal resolutions and hopes to shed light on the further usage of MD simulations for the biomedical deep learning community.

We present a data-efficient framework for solving sequential decision-making problems which exploits the combination of reinforcement learning (RL) and latent variable generative models. The framework, called GenRL, trains deep policies by introducing an action latent variable such that the feed-forward policy search can be divided into two parts: (i) training a sub-policy that outputs a distribution over the action latent variable given a state of the system, and (ii) unsupervised training of a generative model that outputs a sequence of motor actions conditioned on the latent action variable. GenRL enables safe exploration and alleviates the data-inefficiency problem as it exploits prior knowledge about valid sequences of motor actions. Moreover, we provide a set of measures for evaluation of generative models such that we are able to predict the performance of the RL policy training prior to the actual training on a physical robot. We experimentally determine the characteristics of generative models that have most influence on the performance of the final policy training on two robotics tasks: shooting a hockey puck and throwing a basketball. Furthermore, we empirically demonstrate that GenRL is the only method which can safely and efficiently solve the robotics tasks compared to two state-of-the-art RL methods.

Light field imaging introduced the capability to refocus an image after capturing. Currently there are two popular methods for refocusing, shift-and-sum and Fourier slice methods. Neither of these two methods can refocus the light field in real-time without any pre-processing. In this paper we introduce a machine learning based refocusing technique that is capable of extracting 16 refocused images with refocusing parameters of \alpha=0.125,0.250,0.375,...,2.0 in real-time. We have trained our network, which is called RefNet, in two experiments. Once using the Fourier slice method as the training -- i.e., "ground truth" -- data and another using the shift-and-sum method as the training data. We showed that in both cases, not only is the RefNet method at least 134x faster than previous approaches, but also the color prediction of RefNet is superior to both Fourier slice and shift-and-sum methods while having similar depth of field and focus distance performance.

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these approaches only utilize a single molecular language for representation learning. Motivated by the fact that a given molecule can be described using different languages such as Simplified Molecular Line Entry System (SMILES), The International Union of Pure and Applied Chemistry (IUPAC), and The IUPAC International Chemical Identifier (InChI), we propose a multilingual molecular embedding generation approach called MM-Deacon (multilingual molecular domain embedding analysis via contrastive learning). MM-Deacon is pre-trained using SMILES and IUPAC as two different languages on large-scale molecules. We evaluated the robustness of our method on seven molecular property prediction tasks from MoleculeNet benchmark, zero-shot cross-lingual retrieval, and a drug-drug interaction prediction task.

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.

Deep learning techniques have received much attention in the area of image denoising. However, there are substantial differences in the various types of deep learning methods dealing with image denoising. Specifically, discriminative learning based on deep learning can ably address the issue of Gaussian noise. Optimization models based on deep learning are effective in estimating the real noise. However, there has thus far been little related research to summarize the different deep learning techniques for image denoising. In this paper, we offer a comparative study of deep techniques in image denoising. We first classify the deep convolutional neural networks (CNNs) for additive white noisy images; the deep CNNs for real noisy images; the deep CNNs for blind denoising and the deep CNNs for hybrid noisy images, which represents the combination of noisy, blurred and low-resolution images. Then, we analyze the motivations and principles of the different types of deep learning methods. Next, we compare the state-of-the-art methods on public denoising datasets in terms of quantitative and qualitative analysis. Finally, we point out some potential challenges and directions of future research.

This paper focuses on two fundamental tasks of graph analysis: community detection and node representation learning, which capture the global and local structures of graphs, respectively. In the current literature, these two tasks are usually independently studied while they are actually highly correlated. We propose a probabilistic generative model called vGraph to learn community membership and node representation collaboratively. Specifically, we assume that each node can be represented as a mixture of communities, and each community is defined as a multinomial distribution over nodes. Both the mixing coefficients and the community distribution are parameterized by the low-dimensional representations of the nodes and communities. We designed an effective variational inference algorithm which regularizes the community membership of neighboring nodes to be similar in the latent space. Experimental results on multiple real-world graphs show that vGraph is very effective in both community detection and node representation learning, outperforming many competitive baselines in both tasks. We show that the framework of vGraph is quite flexible and can be easily extended to detect hierarchical communities.

Many tasks in natural language processing can be viewed as multi-label classification problems. However, most of the existing models are trained with the standard cross-entropy loss function and use a fixed prediction policy (e.g., a threshold of 0.5) for all the labels, which completely ignores the complexity and dependencies among different labels. In this paper, we propose a meta-learning method to capture these complex label dependencies. More specifically, our method utilizes a meta-learner to jointly learn the training policies and prediction policies for different labels. The training policies are then used to train the classifier with the cross-entropy loss function, and the prediction policies are further implemented for prediction. Experimental results on fine-grained entity typing and text classification demonstrate that our proposed method can obtain more accurate multi-label classification results.

Time Series Classification (TSC) is an important and challenging problem in data mining. With the increase of time series data availability, hundreds of TSC algorithms have been proposed. Among these methods, only a few have considered Deep Neural Networks (DNNs) to perform this task. This is surprising as deep learning has seen very successful applications in the last years. DNNs have indeed revolutionized the field of computer vision especially with the advent of novel deeper architectures such as Residual and Convolutional Neural Networks. Apart from images, sequential data such as text and audio can also be processed with DNNs to reach state-of-the-art performance for document classification and speech recognition. In this article, we study the current state-of-the-art performance of deep learning algorithms for TSC by presenting an empirical study of the most recent DNN architectures for TSC. We give an overview of the most successful deep learning applications in various time series domains under a unified taxonomy of DNNs for TSC. We also provide an open source deep learning framework to the TSC community where we implemented each of the compared approaches and evaluated them on a univariate TSC benchmark (the UCR/UEA archive) and 12 multivariate time series datasets. By training 8,730 deep learning models on 97 time series datasets, we propose the most exhaustive study of DNNs for TSC to date.