Computational techniques that build models to correctly assign chemical compounds to various classes of interest have many applications in pharmaceutical research and are used extensively at various phases during the drug development process. These techniques are used to solve a number of classification problems such as predicting whether or not a chemical compound has the desired biological activity, is toxic or nontoxic, and filtering out drug-like compounds from large compound libraries. This paper presents a substructure-based classification algorithm that decouples the substructure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric substructures present in the data set. The advantage of this approach is that during classification model construction, all relevant substructures are available allowing the classifier to intelligently select the most discriminating ones. The computational scalability is ensured by the use of highly efficient frequent subgraph discovery algorithms coupled with aggressive feature selection. Experimental evaluation on eight different classification problems shows that our approach is computationally scalable and, on average, outperforms existing schemes by 7 percent to 35 percent.

Existing algorithms that mine graph datasets to discover patterns corresponding to frequently occurring subgraphs can operate efficiently on graphs that are sparse, contain a large number of relatively small connected components, have vertices with low and bounded degrees, and contain well-labeled vertices and edges. However, for graphs that do not share these characteristics, these algorithms become highly unscalable. In this paper we present a heuristic algorithm called GREW to overcome the limitations of existing complete or heuristic frequent subgraph discovery algorithms. GREW is designed to operate on a large graph and to find patterns corresponding to connected subgraphs that have a large number of vertex-disjoint embeddings. Our experimental evaluation shows that GREW is efficient, can scale to very large graphs, and find non-trivial patterns.

This paper presents two algorithms based on the horizontal and vertical pattern discovery paradigms that find the connected subgraphs that have a sufficient number of edge-disjoint embeddings in a single large undirected labeled sparse graph. These algorithms use three different methods to determine the number of the edge-disjoint embeddings of a subgraph that are based on approximate and exact maximum independent set computations and use it to prune infrequent subgraphs. Experimental evaluation on real datasets from various domains show that both algorithms achieve good performance, scale well to sparse input graphs with more than 100,000 vertices, and significantly outperform a previously developed algorithm.

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 nontraditional domains, existing frequent pattern discovery approaches cannot be used. This is because the transaction framework that is assumed by these algorithms cannot be used to effectively model the data sets in these domains. An alternate way of modeling the objects in these data sets is to represent them using graphs. Within that model, one way of formulating the frequent pattern discovery problem is that of discovering subgraphs that occur frequently over the entire set of graphs. We present a computationally efficient algorithm, called FSG, for finding all frequent subgraphs in large graph data sets. We experimentally evaluate the performance of FSG using a variety of real and synthetic data sets. Our results show that despite the underlying complexity associated with frequent subgraph discovery, FSG is effective in finding all frequently occurring subgraphs in data sets containing more than 200,000 graph transactions and scales linearly with respect to the size of the data set.

We study the problem of classifying chemical compound datasets. We present a substructure-based classification algorithm that decouples the substructure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric substructures present in the dataset. The advantage of our approach is that during classification model construction, all relevant substructures are available allowing the classifier to intelligently select the most discriminating ones. The computational scalability is ensured by the use of highly efficient frequent subgraph discovery algorithms coupled with aggressive feature selection. Our experimental evaluation on eight different classification problems shows that our approach is computationally scalable and on the average, outperforms existing schemes by 10% to 35%.

As data mining techniques are being increasingly applied to non-traditional domains, existing approaches for finding frequent itemsets cannot be used as they cannot model the requirement of these domains. An alternate way of modeling the objects in these data sets, is to use a graph to model the database objects. Within that model, the problem of finding frequent patterns becomes that of discovering subgraphs that occur frequently over the entire set of graphs. We present a computationally efficient algorithm for finding frequent geometric subgraphs in a large collection of geometric graphs. Our algorithm is able to discover geometric subgraphs that can be rotation, scaling and translation invariant, and it can accommodate inherent errors on the coordinates of the vertices. Our experimental results show that our algorithms require relatively little time, can accommodate low support values, and scale linearly on the number of transactions.

As various genome sequencing projects have already been completed or are near completion, genome researchers are shifting their focus to functional genomics. Functional genomics represents the next phase, that expands the biological investigation to studying the functionality of genes of a single organism as well as studying and correlating the functionality of genes across many different organisms. Recently developed methods for monitoring genome-wide mRNA expression changes hold the promise of allowing us to inexpensively gain insights into the function of unknown genes. In this paper we focus on evaluating the feasibility of using supervised machine learning methods for determining the function of genes based solely on their expression profiles. We experimentally evaluate the performance of traditional classification algorithms such as support vector machines and k-nearest neighbors on the yeast genome, and present new approaches for classification that improve the overall recall with moderate reductions in precision. Our experiments show that the accuracies achieved for different classes varies dramatically. In analyzing these results we show that the achieved accuracy is highly dependent on whether or not the genes of that class were significantly active during the various experimental conditions, suggesting that gene expression profiles can become a viable alternative to sequence similarity searches provided that the genes are observed under a wide range of experimental conditions.

As data mining techniques are being increasingly applied to non-traditional domains, existing approaches for finding frequent itemsets cannot be used as they cannot model the requirement of these domains. An alternate way of modeling the objects in these data sets is to use graphs. Within that model, the problem of finding frequent patterns becomes that of discovering subgraphs that occur frequently over the entire set of graphs.The authors present a computationally efficient algorithm for finding all frequent subgraphs in large graph databases. We evaluated the performance of the algorithm by experiments with synthetic datasets as well as a chemical compound dataset. The empirical results show that our algorithm scales linearly with the number of input transactions and it is able to discover frequent subgraphs from a set of graph transactions reasonably fast, even though we have to deal with computationally hard problems such as canonical labeling of graphs and subgraph isomorphism which are not necessary for traditional frequent itemset discovery.