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Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the structure of the drug, resulting in a loss of information. Graph neural networks have seen great success in recent years, thanks to their ability of exploiting the information conveyed by the graph structure and labels. These models have been used in a wide variety of biological applications, among which the prediction of drug side-effects on a large knowledge graph. Exploiting the molecular graph encoding the structure of the drug represents a novel approach, in which the problem is formulated as a multi-class multi-label graph-focused classification. We developed a methodology to carry out this task, using recurrent Graph Neural Networks, and building a dataset from freely accessible and well established data sources. The results show that our method has an improved classification capability, under many parameters and metrics, with respect to previously available predictors.

Reinforcement Learning (RL) generally suffers from poor sample complexity, mostly due to the need to exhaustively explore the state space to find good policies. On the other hand, we postulate that expert knowledge of the system to control often allows us to design simple rules we expect good policies to follow at all times. In this work, we hence propose a simple yet effective modification of continuous actor-critic RL frameworks to incorporate such prior knowledge in the learned policies and constrain them to regions of the state space that are deemed interesting, thereby significantly accelerating their convergence. Concretely, we saturate the actions chosen by the agent if they do not comply with our intuition and, critically, modify the gradient update step of the policy to ensure the learning process does not suffer from the saturation step. On a room temperature control simulation case study, these modifications allow agents to converge to well-performing policies up to one order of magnitude faster than classical RL agents while retaining good final performance.

In an era of countless content offerings, recommender systems alleviate information overload by providing users with personalized content suggestions. Due to the scarcity of explicit user feedback, modern recommender systems typically optimize for the same fixed combination of implicit feedback signals across all users. However, this approach disregards a growing body of work highlighting that (i) implicit signals can be used by users in diverse ways, signaling anything from satisfaction to active dislike, and (ii) different users communicate preferences in different ways. We propose applying the recent Interaction Grounded Learning (IGL) paradigm to address the challenge of learning representations of diverse user communication modalities. Rather than taking a fixed, human-designed reward function, IGL is able to learn personalized reward functions for different users and then optimize directly for the latent user satisfaction. We demonstrate the success of IGL with experiments using simulations as well as with real-world production traces.

Autonomic computing investigates how systems can achieve (user) specified control outcomes on their own, without the intervention of a human operator. Autonomic computing fundamentals have been substantially influenced by those of control theory for closed and open-loop systems. In practice, complex systems may exhibit a number of concurrent and inter-dependent control loops. Despite research into autonomic models for managing computer resources, ranging from individual resources (e.g., web servers) to a resource ensemble (e.g., multiple resources within a data center), research into integrating Artificial Intelligence (AI) and Machine Learning (ML) to improve resource autonomy and performance at scale continues to be a fundamental challenge. The integration of AI/ML to achieve such autonomic and self-management of systems can be achieved at different levels of granularity, from full to human-in-the-loop automation. In this article, leading academics, researchers, practitioners, engineers, and scientists in the fields of cloud computing, AI/ML, and quantum computing join to discuss current research and potential future directions for these fields. Further, we discuss challenges and opportunities for leveraging AI and ML in next generation computing for emerging computing paradigms, including cloud, fog, edge, serverless and quantum computing environments.

Neural networks have shown tremendous growth in recent years to solve numerous problems. Various types of neural networks have been introduced to deal with different types of problems. However, the main goal of any neural network is to transform the non-linearly separable input data into more linearly separable abstract features using a hierarchy of layers. These layers are combinations of linear and nonlinear functions. The most popular and common non-linearity layers are activation functions (AFs), such as Logistic Sigmoid, Tanh, ReLU, ELU, Swish and Mish. In this paper, a comprehensive overview and survey is presented for AFs in neural networks for deep learning. Different classes of AFs such as Logistic Sigmoid and Tanh based, ReLU based, ELU based, and Learning based are covered. Several characteristics of AFs such as output range, monotonicity, and smoothness are also pointed out. A performance comparison is also performed among 18 state-of-the-art AFs with different networks on different types of data. The insights of AFs are presented to benefit the researchers for doing further research and practitioners to select among different choices. The code used for experimental comparison is released at: \url{//github.com/shivram1987/ActivationFunctions}.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Recent years have witnessed significant advances in technologies and services in modern network applications, including smart grid management, wireless communication, cybersecurity as well as multi-agent autonomous systems. Considering the heterogeneous nature of networked entities, emerging network applications call for game-theoretic models and learning-based approaches in order to create distributed network intelligence that responds to uncertainties and disruptions in a dynamic or an adversarial environment. This paper articulates the confluence of networks, games and learning, which establishes a theoretical underpinning for understanding multi-agent decision-making over networks. We provide an selective overview of game-theoretic learning algorithms within the framework of stochastic approximation theory, and associated applications in some representative contexts of modern network systems, such as the next generation wireless communication networks, the smart grid and distributed machine learning. In addition to existing research works on game-theoretic learning over networks, we highlight several new angles and research endeavors on learning in games that are related to recent developments in artificial intelligence. Some of the new angles extrapolate from our own research interests. The overall objective of the paper is to provide the reader a clear picture of the strengths and challenges of adopting game-theoretic learning methods within the context of network systems, and further to identify fruitful future research directions on both theoretical and applied studies.

Interest in the field of Explainable Artificial Intelligence has been growing for decades and has accelerated recently. As Artificial Intelligence models have become more complex, and often more opaque, with the incorporation of complex machine learning techniques, explainability has become more critical. Recently, researchers have been investigating and tackling explainability with a user-centric focus, looking for explanations to consider trustworthiness, comprehensibility, explicit provenance, and context-awareness. In this chapter, we leverage our survey of explanation literature in Artificial Intelligence and closely related fields and use these past efforts to generate a set of explanation types that we feel reflect the expanded needs of explanation for today's artificial intelligence applications. We define each type and provide an example question that would motivate the need for this style of explanation. We believe this set of explanation types will help future system designers in their generation and prioritization of requirements and further help generate explanations that are better aligned to users' and situational needs.

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.

Transfer learning aims at improving the performance of target learners on target domains by transferring the knowledge contained in different but related source domains. In this way, the dependence on a large number of target domain data can be reduced for constructing target learners. Due to the wide application prospects, transfer learning has become a popular and promising area in machine learning. Although there are already some valuable and impressive surveys on transfer learning, these surveys introduce approaches in a relatively isolated way and lack the recent advances in transfer learning. As the rapid expansion of the transfer learning area, it is both necessary and challenging to comprehensively review the relevant studies. This survey attempts to connect and systematize the existing transfer learning researches, as well as to summarize and interpret the mechanisms and the strategies in a comprehensive way, which may help readers have a better understanding of the current research status and ideas. Different from previous surveys, this survey paper reviews over forty representative transfer learning approaches from the perspectives of data and model. The applications of transfer learning are also briefly introduced. In order to show the performance of different transfer learning models, twenty representative transfer learning models are used for experiments. The models are performed on three different datasets, i.e., Amazon Reviews, Reuters-21578, and Office-31. And the experimental results demonstrate the importance of selecting appropriate transfer learning models for different applications in practice.