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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.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.

Multi-Task Learning (MTL) is a learning paradigm in machine learning and its aim is to leverage useful information contained in multiple related tasks to help improve the generalization performance of all the tasks. In this paper, we give a survey for MTL from the perspective of algorithmic modeling, applications and theoretical analyses. For algorithmic modeling, we give a definition of MTL and then classify different MTL algorithms into five categories, including feature learning approach, low-rank approach, task clustering approach, task relation learning approach and decomposition approach as well as discussing the characteristics of each approach. In order to improve the performance of learning tasks further, MTL can be combined with other learning paradigms including semi-supervised learning, active learning, unsupervised learning, reinforcement learning, multi-view learning and graphical models. When the number of tasks is large or the data dimensionality is high, we review online, parallel and distributed MTL models as well as dimensionality reduction and feature hashing to reveal their computational and storage advantages. Many real-world applications use MTL to boost their performance and we review representative works in this paper. Finally, we present theoretical analyses and discuss several future directions for MTL.

It has been a long time that computer architecture and systems are optimized to enable efficient execution of machine learning (ML) algorithms or models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that computer architecture and systems are designed. This embraces a twofold meaning: the improvement of designers' productivity, and the completion of the virtuous cycle. In this paper, we present a comprehensive review of work that applies ML for system design, which can be grouped into two major categories, ML-based modelling that involves predictions of performance metrics or some other criteria of interest, and ML-based design methodology that directly leverages ML as the design tool. For ML-based modelling, we discuss existing studies based on their target level of system, ranging from the circuit level to the architecture/system level. For ML-based design methodology, we follow a bottom-up path to review current work, with a scope of (micro-)architecture design (memory, branch prediction, NoC), coordination between architecture/system and workload (resource allocation and management, data center management, and security), compiler, and design automation. We further provide a future vision of opportunities and potential directions, and envision that applying ML for computer architecture and systems would thrive in the community.

Point cloud is point sets defined in 3D metric space. Point cloud has become one of the most significant data format for 3D representation. Its gaining increased popularity as a result of increased availability of acquisition devices, such as LiDAR, as well as increased application in areas such as robotics, autonomous driving, augmented and virtual reality. Deep learning is now the most powerful tool for data processing in computer vision, becoming the most preferred technique for tasks such as classification, segmentation, and detection. While deep learning techniques are mainly applied to data with a structured grid, point cloud, on the other hand, is unstructured. The unstructuredness of point clouds makes use of deep learning for its processing directly very challenging. Earlier approaches overcome this challenge by preprocessing the point cloud into a structured grid format at the cost of increased computational cost or lost of depth information. Recently, however, many state-of-the-arts deep learning techniques that directly operate on point cloud are being developed. This paper contains a survey of the recent state-of-the-art deep learning techniques that mainly focused on point cloud data. We first briefly discussed the major challenges faced when using deep learning directly on point cloud, we also briefly discussed earlier approaches which overcome the challenges by preprocessing the point cloud into a structured grid. We then give the review of the various state-of-the-art deep learning approaches that directly process point cloud in its unstructured form. We introduced the popular 3D point cloud benchmark datasets. And we also further discussed the application of deep learning in popular 3D vision tasks including classification, segmentation and detection.

The demand for artificial intelligence has grown significantly over the last decade and this growth has been fueled by advances in machine learning techniques and the ability to leverage hardware acceleration. However, in order to increase the quality of predictions and render machine learning solutions feasible for more complex applications, a substantial amount of training data is required. Although small machine learning models can be trained with modest amounts of data, the input for training larger models such as neural networks grows exponentially with the number of parameters. Since the demand for processing training data has outpaced the increase in computation power of computing machinery, there is a need for distributing the machine learning workload across multiple machines, and turning the centralized into a distributed system. These distributed systems present new challenges, first and foremost the efficient parallelization of the training process and the creation of a coherent model. This article provides an extensive overview of the current state-of-the-art in the field by outlining the challenges and opportunities of distributed machine learning over conventional (centralized) machine learning, discussing the techniques used for distributed machine learning, and providing an overview of the systems that are available.

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.

Recent years have witnessed significant progresses in deep Reinforcement Learning (RL). Empowered with large scale neural networks, carefully designed architectures, novel training algorithms and massively parallel computing devices, researchers are able to attack many challenging RL problems. However, in machine learning, more training power comes with a potential risk of more overfitting. As deep RL techniques are being applied to critical problems such as healthcare and finance, it is important to understand the generalization behaviors of the trained agents. In this paper, we conduct a systematic study of standard RL agents and find that they could overfit in various ways. Moreover, overfitting could happen "robustly": commonly used techniques in RL that add stochasticity do not necessarily prevent or detect overfitting. In particular, the same agents and learning algorithms could have drastically different test performance, even when all of them achieve optimal rewards during training. The observations call for more principled and careful evaluation protocols in RL. We conclude with a general discussion on overfitting in RL and a study of the generalization behaviors from the perspective of inductive bias.

The field of Multi-Agent System (MAS) is an active area of research within Artificial Intelligence, with an increasingly important impact in industrial and other real-world applications. Within a MAS, autonomous agents interact to pursue personal interests and/or to achieve common objectives. Distributed Constraint Optimization Problems (DCOPs) have emerged as one of the prominent agent architectures to govern the agents' autonomous behavior, where both algorithms and communication models are driven by the structure of the specific problem. During the last decade, several extensions to the DCOP model have enabled them to support MAS in complex, real-time, and uncertain environments. This survey aims at providing an overview of the DCOP model, giving a classification of its multiple extensions and addressing both resolution methods and applications that find a natural mapping within each class of DCOPs. The proposed classification suggests several future perspectives for DCOP extensions, and identifies challenges in the design of efficient resolution algorithms, possibly through the adaptation of strategies from different areas.

Our experience of the world is multimodal - we see objects, hear sounds, feel texture, smell odors, and taste flavors. Modality refers to the way in which something happens or is experienced and a research problem is characterized as multimodal when it includes multiple such modalities. In order for Artificial Intelligence to make progress in understanding the world around us, it needs to be able to interpret such multimodal signals together. Multimodal machine learning aims to build models that can process and relate information from multiple modalities. It is a vibrant multi-disciplinary field of increasing importance and with extraordinary potential. Instead of focusing on specific multimodal applications, this paper surveys the recent advances in multimodal machine learning itself and presents them in a common taxonomy. We go beyond the typical early and late fusion categorization and identify broader challenges that are faced by multimodal machine learning, namely: representation, translation, alignment, fusion, and co-learning. This new taxonomy will enable researchers to better understand the state of the field and identify directions for future research.