Advances in Learning and Understanding with Graphs through Machine Learning

Graphs have increasingly become a crucial way of representing large, complex and disparate datasets from a range of domains, including many scientific disciplines. Graphs are particularly useful at capturing complex relationships or interdependencies within or even between datasets, and enable unique insights which are not possible with other data formats. Over recent years, significant improvements in the ability of machine learning approaches to automatically learn from and identify patterns in datasets have been made. However due to the unique nature of graphs, and the data they are used to represent, employing machine learning with graphs has thus far proved challenging. A review of relevant literature has revealed that key challenges include issues arising with macro-scale graph learning, interpretability of machine learned representations and a failure to incorporate the temporal dimension present in many datasets. Thus, the work and contributions presented in this thesis primarily investigate how modern machine learning techniques can be adapted to tackle key graph mining tasks, with a particular focus on optimal macro-level representation, interpretability and incorporating temporal dynamics into the learning process. The majority of methods employed are novel approaches centered around attempting to use artificial neural networks in order to learn from graph datasets. Firstly, by devising a novel graph fingerprint technique, it is demonstrated that this can successfully be applied to two different tasks whilst out-performing established baselines, namely graph comparison and classification. Secondly, it is shown that a mapping can be found between certain topological features and graph embeddings. This, for perhaps the the first time, suggests that it is possible that machines are learning something analogous to human knowledge acquisition, thus bringing interpretability to the graph embedding process. Thirdly, in exploring two new models for incorporating temporal information into the graph learning process, it is found that including such information is crucial to predictive performance in certain key tasks, such as link prediction, where state-of-the-art baselines are out-performed. The overall contribution of this work is to provide greater insight into and explanation of the ways in which machine learning with respect to graphs is emerging as a crucial set of techniques for understanding complex datasets. This is important as these techniques can potentially be applied to a broad range of scientific disciplines. The thesis concludes with an assessment of limitations and recommendations for future research

Learning with Graphs using Kernels from Propagated Information

Traditional machine learning approaches are designed to learn from independent vector-valued data points. The assumption that instances are independent, however, is not always true. On the contrary, there are numerous domains where data points are cross-linked, for example social networks, where persons are linked by friendship relations. These relations among data points make traditional machine learning diffcult and often insuffcient. Furthermore, data points themselves can have complex structure, for example molecules or proteins constructed from various bindings of different atoms. Networked and structured data are naturally represented by graphs, and for learning we aimto exploit their structure to improve upon non-graph-based methods. However, graphs encountered in real-world applications often come with rich additional information. This naturally implies many challenges for representation and learning: node information is likely to be incomplete leading to partially labeled graphs, information can be aggregated from multiple sources and can therefore be uncertain, or additional information on nodes and edges can be derived from complex sensor measurements, thus being naturally continuous. Although learning with graphs is an active research area, learning with structured data, substantially modeling structural similarities of graphs, mostly assumes fully labeled graphs of reasonable sizes with discrete and certain node and edge information, and learning with networked data, naturally dealing with missing information and huge graphs, mostly assumes homophily and forgets about structural similarity. To close these gaps, we present a novel paradigm for learning with graphs, that exploits the intermediate results of iterative information propagation schemes on graphs. Originally developed for within-network relational and semi-supervised learning, these propagation schemes have two desirable properties: they capture structural information and they can naturally adapt to the aforementioned issues of real-world graph data. Additionally, information propagation can be efficiently realized by random walks leading to fast, flexible, and scalable feature and kernel computations. Further, by considering intermediate random walk distributions, we can model structural similarity for learning with structured and networked data. We develop several approaches based on this paradigm. In particular, we introduce propagation kernels for learning on the graph level and coinciding walk kernels and Markov logic sets for learning on the node level. Finally, we present two application domains where kernels from propagated information successfully tackle real-world problems

Information overload in structured data

Information overload refers to the difficulty of making decisions caused by too much information. In this dissertation, we address information overload problem in two separate structured domains, namely, graphs and text. Graph kernels have been proposed as an efficient and theoretically sound approach to compute graph similarity. They decompose graphs into certain sub-structures, such as subtrees, or subgraphs. However, existing graph kernels suffer from a few drawbacks. First, the dimension of the feature space associated with the kernel often grows exponentially as the complexity of sub-structures increase. One immediate consequence of this behavior is that small, non-informative, sub-structures occur more frequently and cause information overload. Second, as the number of features increase, we encounter sparsity: only a few informative sub-structures will co-occur in multiple graphs. In the first part of this dissertation, we propose to tackle the above problems by exploiting the dependency relationship among sub-structures. First, we propose a novel framework that learns the latent representations of sub-structures by leveraging recent advancements in deep learning. Second, we propose a general smoothing framework that takes structural similarity into account, inspired by state-of-the-art smoothing techniques used in natural language processing. Both the proposed frameworks are applicable to popular graph kernel families, and achieve significant performance improvements over state-of-the-art graph kernels. In the second part of this dissertation, we tackle information overload in text. We first focus on a popular social news aggregation website, Reddit, and design a submodular recommender system that tailors a personalized frontpage for individual users. Second, we propose a novel submodular framework to summarize videos, where both transcript and comments are available. Third, we demonstrate how to apply filtering techniques to select a small subset of informative features from virtual machine logs in order to predict resource usage

Improving Deep Reinforcement Learning Using Graph Convolution and Visual Domain Transfer

Recent developments in Deep Reinforcement Learning (DRL) have shown tremendous progress in robotics control, Atari games, board games such as Go, etc. However, model free DRL still has limited use cases due to its poor sampling efficiency and generalization on a variety of tasks. In this thesis, two particular drawbacks of DRL are investigated: 1) the poor generalization abilities of model free DRL. More specifically, how to generalize an agent\u27s policy to unseen environments and generalize to task performance on different data representations (e.g. image based or graph based) 2) The reality gap issue in DRL. That is, how to effectively transfer a policy learned in a simulator to the real world. This thesis makes several novel contributions to the field of DRL which are outlined sequentially in the following. Among these contributions is the generalized value iteration network (GVIN) algorithm, which is an end-to-end neural network planning module extending the work of Value Iteration Networks (VIN). GVIN emulates the value iteration algorithm by using a novel graph convolution operator, which enables GVIN to learn and plan on irregular spatial graphs. Additionally, this thesis proposes three novel, differentiable kernels as graph convolution operators and shows that the embedding-based kernel achieves the best performance. Furthermore, an improvement upon traditional $n$-step $Q$-learning that stabilizes training for VIN and GVIN is demonstrated. Additionally, the equivalence between GVIN and graph neural networks is outlined and shown that GVIN can be further extended to address both control and inference problems. The final subject which falls under the graph domain that is studied in this thesis is graph embeddings. Specifically, this work studies a general graph embedding framework GEM-F that unifies most of the previous graph embedding algorithms. Based on the contributions made during the analysis of GEM-F, a novel algorithm called WarpMap which outperforms DeepWalk and node2vec in the unsupervised learning settings is proposed. The aforementioned reality gap in DRL prohibits a significant portion of research from reaching the real world setting. The latter part of this work studies and analyzes domain transfer techniques in an effort to bridge this gap. Typically, domain transfer in RL consists of representation transfer and policy transfer. In this work, the focus is on representation transfer for vision based applications. More specifically, aligning the feature representation from source domain to target domain in an unsupervised fashion. In this approach, a linear mapping function is considered to fuse modules that are trained in different domains. Proposed are two improved adversarial learning methods to enhance the training quality of the mapping function. Finally, the thesis demonstrates the effectiveness of domain alignment among different weather conditions in the CARLA autonomous driving simulator

Feature-rich multiplex lexical networks reveal mental strategies of early language learning

Knowledge in the human mind exhibits a dualistic vector/network nature. Modelling words as vectors is key to natural language processing, whereas networks of word associations can map the nature of semantic memory. We reconcile these paradigms—fragmented across linguistics, psychology and computer science—by introducing FEature-Rich MUltiplex LEXical (FERMULEX) networks. This novel framework merges structural similarities in networks and vector features of words, which can be combined or explored independently. Similarities model heterogenous word associations across semantic/syntactic/phonological aspects of knowledge. Words are enriched with multi-dimensional feature embeddings including frequency, age of acquisition, length and polysemy. These aspects enable unprecedented explorations of cognitive knowledge. Through CHILDES data, we use FERMULEX networks to model normative language acquisition by 1000 toddlers between 18 and 30 months. Similarities and embeddings capture word homophily via conformity, which measures assortative mixing via distance and features. Conformity unearths a language kernel of frequent/polysemous/short nouns and verbs key for basic sentence production, supporting recent evidence of children’s syntactic constructs emerging at 30 months. This kernel is invisible to network core-detection and feature-only clustering: It emerges from the dual vector/network nature of words. Our quantitative analysis reveals two key strategies in early word learning. Modelling word acquisition as random walks on FERMULEX topology, we highlight non-uniform filling of communicative developmental inventories (CDIs). Biased random walkers lead to accurate (75%), precise (55%) and partially well-recalled (34%) predictions of early word learning in CDIs, providing quantitative support to previous empirical findings and developmental theories

Scalable kernels for graphs with continuous attributes

While graphs with continuous node attributes arise in many applications, state-of-the-art graph kernels for comparing continuous-attributed graphs suffer from a high runtime complexity. For instance, the popular shortest path kernel scales as O(n4), where n is the number of nodes. In this paper, we present a class of graph kernels with computational complexity O(n 2(m+log n+δ2 +d)), where is the graph diameter, m is the number of edges, and d is the dimension of the node attributes. Due to the sparsity and small diameter of real-world graphs, these kernels typically scale comfortably to large graphs. In our experiments, the presented kernels outperform state-of-the-art kernels in terms of speed and accuracy on classification benchmark datasets

Physics based supervised and unsupervised learning of graph structure

Graphs are central tools to aid our understanding of biological, physical, and social systems. Graphs also play a key role in representing and understanding the visual world around us, 3D-shapes and 2D-images alike. In this dissertation, I propose the use of physical or natural phenomenon to understand graph structure. I investigate four phenomenon or laws in nature: (1) Brownian motion, (2) Gauss\u27s law, (3) feedback loops, and (3) neural synapses, to discover patterns in graphs

構造化データに対する予測手法：グラフ，順序，時系列

京都大学新制・課程博士博士(情報学)甲第23439号情博第769号新制||情||131(附属図書館)京都大学大学院情報学研究科知能情報学専攻(主査)教授 鹿島 久嗣, 教授 山本 章博, 教授 阿久津 達也学位規則第4条第1項該当Doctor of InformaticsKyoto UniversityDFA