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Jointly learning relevant subgraph patterns and nonlinear models of their indicators

arXiv.org Machine Learning

Classification and regression in which the inputs are graphs of arbitrary size and shape have been paid attention in various fields such as computational chemistry and bioinformatics. Subgraph indicators are often used as the most fundamental features, but the number of possible subgraph patterns are intractably large due to the combinatorial explosion. We propose a novel efficient algorithm to jointly learn relevant subgraph patterns and nonlinear models of their indicators. Previous methods for such joint learning of subgraph features and models are based on search for single best subgraph features with specific pruning and boosting procedures of adding their indicators one by one, which result in linear models of subgraph indicators. In contrast, the proposed approach is based on directly learning regression trees for graph inputs using a newly derived bound of the total sum of squares for data partitions by a given subgraph feature, and thus can learn nonlinear models through standard gradient boosting. An illustrative example we call the Graph-XOR problem to consider nonlinearity, numerical experiments with real datasets, and scalability comparisons to naive approaches using explicit pattern enumeration are also presented.


Multi-Graph-View Learning for Complicated Object Classification

AAAI Conferences

In this paper, we propose to represent and classify complicated objects. In order to represent the objects, we propose a multi-graph-view model which uses graphs constructed from multiple graph-views to represent an object. In addition, a bag based multi-graph model is further used to relax labeling by only requiring one label for a bag of graphs, which represent one object. In order to learn classification models, we propose a multi-graph-view bag learning algorithm (MGVBL), which aims to explore subgraph features from multiple graph-views for learning. By enabling a joint regularization across multiple graph-views, and enforcing labeling constraints at the bag and graph levels, MGVBL is able to discover most effective subgraph features across all graph-views for learning. Experiments on real-world learning tasks demonstrate the performance of MGVBL for complicated object classification.


Discriminative Feature Selection for Uncertain Graph Classification

arXiv.org Machine Learning

Mining discriminative features for graph data has attracted much attention in recent years due to its important role in constructing graph classifiers, generating graph indices, etc. Most measurement of interestingness of discriminative subgraph features are defined on certain graphs, where the structure of graph objects are certain, and the binary edges within each graph represent the "presence" of linkages among the nodes. In many real-world applications, however, the linkage structure of the graphs is inherently uncertain. Therefore, existing measurements of interestingness based upon certain graphs are unable to capture the structural uncertainty in these applications effectively. In this paper, we study the problem of discriminative subgraph feature selection from uncertain graphs. This problem is challenging and different from conventional subgraph mining problems because both the structure of the graph objects and the discrimination score of each subgraph feature are uncertain. To address these challenges, we propose a novel discriminative subgraph feature selection method, DUG, which can find discriminative subgraph features in uncertain graphs based upon different statistical measures including expectation, median, mode and phi-probability. We first compute the probability distribution of the discrimination scores for each subgraph feature based on dynamic programming. Then a branch-and-bound algorithm is proposed to search for discriminative subgraphs efficiently. Extensive experiments on various neuroimaging applications (i.e., Alzheimer's Disease, ADHD and HIV) have been performed to analyze the gain in performance by taking into account structural uncertainties in identifying discriminative subgraph features for graph classification.


Between Subgraph Isomorphism and Maximum Common Subgraph

AAAI Conferences

When a small pattern graph does not occur inside a larger target graph, we can ask how to find "as much of the pattern as possible" inside the target graph. In general, this is known as the maximum common subgraph problem, which is much more computationally challenging in practice than subgraph isomorphism. We introduce a restricted alternative, where we ask if all but k vertices from the pattern can be found in the target graph. This allows for the development of slightly weakened forms of certain invariants from subgraph isomorphism which are based upon degree and number of paths.  We show that when k is small, weakening the invariants still retains much of their effectiveness. We are then able to solve this problem on the standard problem instances used to benchmark subgraph isomorphism algorithms, despite these instances being too large for current maximum common subgraph algorithms to handle. Finally, by iteratively increasing k, we obtain an algorithm which is also competitive for the maximum common subgraph


SUGAR: Subgraph Neural Network with Reinforcement Pooling and Self-Supervised Mutual Information Mechanism

arXiv.org Artificial Intelligence

Graph representation learning has attracted increasing research attention. However, most existing studies fuse all structural features and node attributes to provide an overarching view of graphs, neglecting finer substructures' semantics, and suffering from interpretation enigmas. This paper presents a novel hierarchical subgraph-level selection and embedding based graph neural network for graph classification, namely SUGAR, to learn more discriminative subgraph representations and respond in an explanatory way. SUGAR reconstructs a sketched graph by extracting striking subgraphs as the representative part of the original graph to reveal subgraph-level patterns. To adaptively select striking subgraphs without prior knowledge, we develop a reinforcement pooling mechanism, which improves the generalization ability of the model. To differentiate subgraph representations among graphs, we present a self-supervised mutual information mechanism to encourage subgraph embedding to be mindful of the global graph structural properties by maximizing their mutual information. Extensive experiments on six typical bioinformatics datasets demonstrate a significant and consistent improvement in model quality with competitive performance and interpretability.