Towards an Efficient Discovery of the Topological Representative Subgraphs

With the emergence of graph databases, the task of frequent subgraph discovery has been extensively addressed. Although the proposed approaches in the literature have made this task feasible, the number of discovered frequent subgraphs is still very high to be efficiently used in any further exploration. Feature selection for graph data is a way to reduce the high number of frequent subgraphs based on exact or approximate structural similarity. However, current structural similarity strategies are not efficient enough in many real-world applications, besides, the combinatorial nature of graphs makes it computationally very costly. In order to select a smaller yet structurally irredundant set of subgraphs, we propose a novel approach that mines the top-k topological representative subgraphs among the frequent ones. Our approach allows detecting hidden structural similarities that existing approaches are unable to detect such as the density or the diameter of the subgraph. In addition, it can be easily extended using any user defined structural or topological attributes depending on the sought properties. Empirical studies on real and synthetic graph datasets show that our approach is fast and scalable

Enumerating Maximal Bicliques from a Large Graph using MapReduce

We consider the enumeration of maximal bipartite cliques (bicliques) from a large graph, a task central to many practical data mining problems in social network analysis and bioinformatics. We present novel parallel algorithms for the MapReduce platform, and an experimental evaluation using Hadoop MapReduce. Our algorithm is based on clustering the input graph into smaller sized subgraphs, followed by processing different subgraphs in parallel. Our algorithm uses two ideas that enable it to scale to large graphs: (1) the redundancy in work between different subgraph explorations is minimized through a careful pruning of the search space, and (2) the load on different reducers is balanced through the use of an appropriate total order among the vertices. Our evaluation shows that the algorithm scales to large graphs with millions of edges and tens of mil- lions of maximal bicliques. To our knowledge, this is the first work on maximal biclique enumeration for graphs of this scale.Comment: A preliminary version of the paper was accepted at the Proceedings of the 3rd IEEE International Congress on Big Data 201

Inductive queries for a drug designing robot scientist

It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that are being performed. In this chapter, we summarise several key challenges in achieving this integration of machine learning and data mining algorithms in methods for the discovery of Quantitative Structure Activity Relationships (QSARs). We introduce the concept of a robot scientist, in which all steps of the discovery process are automated; we discuss the representation of molecular data such that knowledge discovery tools can analyse it, and we discuss the adaptation of machine learning and data mining algorithms to guide QSAR experiments

Core Decomposition in Multilayer Networks: Theory, Algorithms, and Applications

Multilayer networks are a powerful paradigm to model complex systems, where multiple relations occur between the same entities. Despite the keen interest in a variety of tasks, algorithms, and analyses in this type of network, the problem of extracting dense subgraphs has remained largely unexplored so far. In this work we study the problem of core decomposition of a multilayer network. The multilayer context is much challenging as no total order exists among multilayer cores; rather, they form a lattice whose size is exponential in the number of layers. In this setting we devise three algorithms which differ in the way they visit the core lattice and in their pruning techniques. We then move a step forward and study the problem of extracting the inner-most (also known as maximal) cores, i.e., the cores that are not dominated by any other core in terms of their core index in all the layers. Inner-most cores are typically orders of magnitude less than all the cores. Motivated by this, we devise an algorithm that effectively exploits the maximality property and extracts inner-most cores directly, without first computing a complete decomposition. Finally, we showcase the multilayer core-decomposition tool in a variety of scenarios and problems. We start by considering the problem of densest-subgraph extraction in multilayer networks. We introduce a definition of multilayer densest subgraph that trades-off between high density and number of layers in which the high density holds, and exploit multilayer core decomposition to approximate this problem with quality guarantees. As further applications, we show how to utilize multilayer core decomposition to speed-up the extraction of frequent cross-graph quasi-cliques and to generalize the community-search problem to the multilayer setting