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Estimation of a conditional mean (linking a set of features to an outcome of interest) is a fundamental statistical task. While there is an appeal to flexible nonparametric procedures, effective estimation in many classical nonparametric function spaces (e.g., multivariate Sobolev spaces) can be prohibitively difficult -- both statistically and computationally -- especially when the number of features is large. In this paper, we present (penalized) sieve estimators for regression in nonparametric tensor product spaces: These spaces are more amenable to multivariate regression, and allow us to, in-part, avoid the curse of dimensionality. Our estimators can be easily applied to multivariate nonparametric problems and have appealing statistical and computational properties. Moreover, they can effectively leverage additional structures such as feature sparsity. In this manuscript, we give theoretical guarantees, indicating that the predictive performance of our estimators scale favorably in dimension. In addition, we also present numerical examples to compare the finite-sample performance of the proposed estimators with several popular machine learning methods.

Directed Evolution (DE), a landmark wet-lab method originated in 1960s, enables discovery of novel protein designs via evolving a population of candidate sequences. Recent advances in biotechnology has made it possible to collect high-throughput data, allowing the use of machine learning to map out a protein's sequence-to-function relation. There is a growing interest in machine learning-assisted DE for accelerating protein optimization. Yet the theoretical understanding of DE, as well as the use of machine learning in DE, remains limited. In this paper, we connect DE with the bandit learning theory and make a first attempt to study regret minimization in DE. We propose a Thompson Sampling-guided Directed Evolution (TS-DE) framework for sequence optimization, where the sequence-to-function mapping is unknown and querying a single value is subject to costly and noisy measurements. TS-DE updates a posterior of the function based on collected measurements. It uses a posterior-sampled function estimate to guide the crossover recombination and mutation steps in DE. In the case of a linear model, we show that TS-DE enjoys a Bayesian regret of order $\tilde O(d^{2}\sqrt{MT})$, where $d$ is feature dimension, $M$ is population size and $T$ is number of rounds. This regret bound is nearly optimal, confirming that bandit learning can provably accelerate DE. It may have implications for more general sequence optimization and evolutionary algorithms.

Despite the plethora of post hoc model explanation methods, the basic properties and behavior of these methods and the conditions under which each one is effective are not well understood. In this work, we bridge these gaps and address a fundamental question: Which explanation method should one use in a given situation? To this end, we adopt a function approximation perspective and formalize the local function approximation (LFA) framework. We show that popular explanation methods are instances of this framework, performing function approximations of the underlying model in different neighborhoods using different loss functions. We introduce a no free lunch theorem for explanation methods which demonstrates that no single method can perform optimally across all neighbourhoods and calls for choosing among methods. To choose among methods, we set forth a guiding principle based on the function approximation perspective, considering a method to be effective if it recovers the underlying model when the model is a member of the explanation function class. Then, we analyze the conditions under which popular explanation methods are effective and provide recommendations for choosing among explanation methods and creating new ones. Lastly, we empirically validate our theoretical results using various real world datasets, model classes, and prediction tasks. By providing a principled mathematical framework which unifies diverse explanation methods, our work characterizes the behaviour of these methods and their relation to one another, guides the choice of explanation methods, and paves the way for the creation of new ones.

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.

Along with the massive growth of the Internet from the 1990s until now, various innovative technologies have been created to bring users breathtaking experiences with more virtual interactions in cyberspace. Many virtual environments with thousands of services and applications, from social networks to virtual gaming worlds, have been developed with immersive experience and digital transformation, but most are incoherent instead of being integrated into a platform. In this context, metaverse, a term formed by combining meta and universe, has been introduced as a shared virtual world that is fueled by many emerging technologies, such as fifth-generation networks and beyond, virtual reality, and artificial intelligence (AI). Among such technologies, AI has shown the great importance of processing big data to enhance immersive experience and enable human-like intelligence of virtual agents. In this survey, we make a beneficial effort to explore the role of AI in the foundation and development of the metaverse. We first deliver a preliminary of AI, including machine learning algorithms and deep learning architectures, and its role in the metaverse. We then convey a comprehensive investigation of AI-based methods concerning six technical aspects that have potentials for the metaverse: natural language processing, machine vision, blockchain, networking, digital twin, and neural interface, and being potential for the metaverse. Subsequently, several AI-aided applications, such as healthcare, manufacturing, smart cities, and gaming, are studied to be deployed in the virtual worlds. Finally, we conclude the key contribution of this survey and open some future research directions in AI for the metaverse.

With the rapid development of facial forgery techniques, forgery detection has attracted more and more attention due to security concerns. Existing approaches attempt to use frequency information to mine subtle artifacts under high-quality forged faces. However, the exploitation of frequency information is coarse-grained, and more importantly, their vanilla learning process struggles to extract fine-grained forgery traces. To address this issue, we propose a progressive enhancement learning framework to exploit both the RGB and fine-grained frequency clues. Specifically, we perform a fine-grained decomposition of RGB images to completely decouple the real and fake traces in the frequency space. Subsequently, we propose a progressive enhancement learning framework based on a two-branch network, combined with self-enhancement and mutual-enhancement modules. The self-enhancement module captures the traces in different input spaces based on spatial noise enhancement and channel attention. The Mutual-enhancement module concurrently enhances RGB and frequency features by communicating in the shared spatial dimension. The progressive enhancement process facilitates the learning of discriminative features with fine-grained face forgery clues. Extensive experiments on several datasets show that our method outperforms the state-of-the-art face forgery detection methods.

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.

Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.

How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.

Image-to-image translation aims to learn the mapping between two visual domains. There are two main challenges for many applications: 1) the lack of aligned training pairs and 2) multiple possible outputs from a single input image. In this work, we present an approach based on disentangled representation for producing diverse outputs without paired training images. To achieve diversity, we propose to embed images onto two spaces: a domain-invariant content space capturing shared information across domains and a domain-specific attribute space. Our model takes the encoded content features extracted from a given input and the attribute vectors sampled from the attribute space to produce diverse outputs at test time. To handle unpaired training data, we introduce a novel cross-cycle consistency loss based on disentangled representations. Qualitative results show that our model can generate diverse and realistic images on a wide range of tasks without paired training data. For quantitative comparisons, we measure realism with user study and diversity with a perceptual distance metric. We apply the proposed model to domain adaptation and show competitive performance when compared to the state-of-the-art on the MNIST-M and the LineMod datasets.