Mining Representative Unsubstituted Graph Patterns Using Prior Similarity Matrix

One of the most powerful techniques to study protein structures is to look for recurrent fragments (also called substructures or spatial motifs), then use them as patterns to characterize the proteins under study. An emergent trend consists in parsing proteins three-dimensional (3D) structures into graphs of amino acids. Hence, the search of recurrent spatial motifs is formulated as a process of frequent subgraph discovery where each subgraph represents a spatial motif. In this scope, several efficient approaches for frequent subgraph discovery have been proposed in the literature. However, the set of discovered frequent subgraphs is too large to be efficiently analyzed and explored in any further process. In this paper, we propose a novel pattern selection approach that shrinks the large number of discovered frequent subgraphs by selecting the representative ones. Existing pattern selection approaches do not exploit the domain knowledge. Yet, in our approach we incorporate the evolutionary information of amino acids defined in the substitution matrices in order to select the representative subgraphs. We show the effectiveness of our approach on a number of real datasets. The results issued from our experiments show that our approach is able to considerably decrease the number of motifs while enhancing their interestingness

Frequent Subgraph Mining in Outerplanar Graphs

In recent years there has been an increased interest in frequent pattern discovery in large databases of graph structured objects. While the frequent connected subgraph mining problem for tree datasets can be solved in incremental polynomial time, it becomes intractable for arbitrary graph databases. Existing approaches have therefore resorted to various heuristic strategies and restrictions of the search space, but have not identified a practically relevant tractable graph class beyond trees. In this paper, we define the class of so called tenuous outerplanar graphs, a strict generalization of trees, develop a frequent subgraph mining algorithm for tenuous outerplanar graphs that works in incremental polynomial time, and evaluate the algorithm empirically on the NCI molecular graph dataset

A novel MapReduce-based approach for distributed frequent subgraph mining

National audienceRecently, graph mining approaches have become very popular, especially in certain domains such as bioinformatics, chemoinformatics and social networks. One of the most challenging tasks is frequent subgraph discovery. This task has been highly motivated by the tremendously increasing size of existing graph databases. Due to this fact, there is an urgent need of efficient and scaling approaches for frequent subgraph discovery. In this paper, we propose a novel approach to approximate large-scale subgraph mining by means of a density-based partitioning technique, using the MapReduce framework. Our partitioning aims to balance computational load on a collection of machines. We experimentally show that our approach decreases significantly the execution time and scales the subgraph discovery process to large graph databases

Frequent Subgraph Mining in Outerplanar Graphs

In recent years there has been an increased interest in frequent pattern discovery in large databases of graph structured objects. While the frequent connected subgraph mining problem for tree datasets can be solved in incremental polynomial time, it becomes intractable for arbitrary graph databases. Existing approaches have therefore resorted to various heuristic strategies and restrictions of the search space, but have not identified a practically relevant tractable graph class beyond trees. In this paper, we define the class of so called tenuous outerplanar graphs, a strict generalization of trees, develop a frequent subgraph mining algorithm for tenuous outerplanar graphs that works in incremental polynomial time, and evaluate the algorithm empirically on the NCI molecular graph dataset

Spatial association discovery process using frequent subgraph mining

Spatial associations are one of the most relevant kinds of patterns used by business intelligence regarding spatial data. Due to the characteristics of this particular type of information, different approaches have been proposed for spatial association mining. This wide variety of methods has entailed the need for a process to integrate the activities for association discovery, one that is easy to implement and flexible enough to be adapted to any particular situation, particularly for small and medium-size projects to guide the useful pattern discovery process. Thus, this work proposes an adaptable knowledge discovery process that uses graph theory to model different spatial relationships from multiple scenarios, and frequent subgraph mining to discover spatial associations. A proof of concept is presented using real data

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

Performance Evaluation of Frequent Subgraph Discovery Techniques

Due to rapid development of the Internet technology and new scientific advances, the number of applications that model the data as graphs increases, because graphs have highly expressive power to model a complicated structure. Graph mining is a well-explored area of research which is gaining popularity in the data mining community. A graph is a general model to represent data and has been used in many domains such as cheminformatics, web information management system, computer network, and bioinformatics, to name a few. In graph mining the frequent subgraph discovery is a challenging task. Frequent subgraph mining is concerned with discovery of those subgraphs from graph dataset which have frequent or multiple instances within the given graph dataset. In the literature a large number of frequent subgraph mining algorithms have been proposed; these included FSG, AGM, gSpan, CloseGraph, SPIN, Gaston, and Mofa. The objective of this research work is to perform quantitative comparison of the above listed techniques. The performances of these techniques have been evaluated through a number of experiments based on three different state-of-the-art graph datasets. This novel work will provide base for anyone who is working to design a new frequent subgraph discovery technique

An efficient algorithm for discovering frequent subgraphs

Abstract — Over the years, frequent itemset discovery algorithms have been used to find interesting patterns in various application areas. However, as data mining techniques are being increasingly applied to non-traditional domains, existing frequent pattern discovery approach cannot be used. This is because the transaction framework that is assumed by these algorithms cannot be used to effectively model the datasets in these domains. An alternate way of modeling the objects in these datasets is to represent them using graphs. Within that model, one way of formulating the frequent pattern discovery problem is as that of discovering subgraphs that occur frequently over the entire set of graphs. In this paper we present a computationally efficient algorithm, called FSG, for finding all frequent subgraphs in large graph datasets. We experimentally evaluate the performance of FSG using a variety of real and synthetic datasets. Our results show that despite the underlying complexity associated with frequent subgraph discovery, FSG is effective in finding all frequently occurring subgraphs in datasets containing over 200,000 graph transactions and scales linearly with respect to the size of the dataset. Index Terms — Data mining, scientific datasets, frequent pattern discovery, chemical compound datasets

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