Advanced Data Mining Techniques for Compound Objects

Knowledge Discovery in Databases (KDD) is the non-trivial process of identifying valid, novel, potentially useful, and ultimately understandable patterns in large data collections. The most important step within the process of KDD is data mining which is concerned with the extraction of the valid patterns. KDD is necessary to analyze the steady growing amount of data caused by the enhanced performance of modern computer systems. However, with the growing amount of data the complexity of data objects increases as well. Modern methods of KDD should therefore examine more complex objects than simple feature vectors to solve real-world KDD applications adequately. Multi-instance and multi-represented objects are two important types of object representations for complex objects. Multi-instance objects consist of a set of object representations that all belong to the same feature space. Multi-represented objects are constructed as a tuple of feature representations where each feature representation belongs to a different feature space. The contribution of this thesis is the development of new KDD methods for the classification and clustering of complex objects. Therefore, the thesis introduces solutions for real-world applications that are based on multi-instance and multi-represented object representations. On the basis of these solutions, it is shown that a more general object representation often provides better results for many relevant KDD applications. The first part of the thesis is concerned with two KDD problems for which employing multi-instance objects provides efficient and effective solutions. The first is the data mining in CAD parts, e.g. the use of hierarchic clustering for the automatic construction of product hierarchies. The introduced solution decomposes a single part into a set of feature vectors and compares them by using a metric on multi-instance objects. Furthermore, multi-step query processing using a novel filter step is employed, enabling the user to efficiently process similarity queries. On the basis of this similarity search system, it is possible to perform several distance based data mining algorithms like the hierarchical clustering algorithm OPTICS to derive product hierarchies. The second important application is the classification and search for complete websites in the world wide web (WWW). A website is a set of HTML-documents that is published by the same person, group or organization and usually serves a common purpose. To perform data mining for websites, the thesis presents several methods to classify websites. After introducing naive methods modelling websites as webpages, two more sophisticated approaches to website classification are introduced. The first approach uses a preprocessing that maps single HTML-documents within each website to so-called page classes. The second approach directly compares websites as sets of word vectors and uses nearest neighbor classification. To search the WWW for new, relevant websites, a focused crawler is introduced that efficiently retrieves relevant websites. This crawler minimizes the number of HTML-documents and increases the accuracy of website retrieval. The second part of the thesis is concerned with the data mining in multi-represented objects. An important example application for this kind of complex objects are proteins that can be represented as a tuple of a protein sequence and a text annotation. To analyze multi-represented objects, a clustering method for multi-represented objects is introduced that is based on the density based clustering algorithm DBSCAN. This method uses all representations that are provided to find a global clustering of the given data objects. However, in many applications there already exists a sophisticated class ontology for the given data objects, e.g. proteins. To map new objects into an ontology a new method for the hierarchical classification of multi-represented objects is described. The system employs the hierarchical structure of the ontology to efficiently classify new proteins, using support vector machines

Tissue Phenomics for prognostic biomarker discovery in low- and intermediate-risk prostate cancer

Tissue Phenomics is the discipline of mining tissue images to identify patterns that are related to clinical outcome providing potential prognostic and predictive value. This involves the discovery process from assay development, image analysis, and data mining to the final interpretation and validation of the findings. Importantly, this process is not linear but allows backward steps and optimization loops over multiple sub-processes. We provide a detailed description of the Tissue Phenomics methodology while exemplifying each step on the application of prostate cancer recurrence prediction. In particular, we automatically identified tissue-based biomarkers having significant prognostic value for low-and intermediate-risk prostate cancer patients (Gleason scores 6-7b) after radical prostatectomy. We found that promising phenes were related to CD8(+) and CD68(+) cells in the microenvironment of cancerous glands in combination with the local micro-vascularization. Recurrence prediction based on the selected phenes yielded accuracies up to 83% thereby clearly outperforming prediction based on the Gleason score. Moreover, we compared different machine learning algorithms to combine the most relevant phenes resulting in increased accuracies of 88% for tumor progression prediction. These findings will be of potential use for future prognostic tests for prostate cancer patients and provide a proof-of-principle of the Tissue Phenomics approach

Dynamic load balancing for the distributed mining of molecular structures

In molecular biology, it is often desirable to find common properties in large numbers of drug candidates. One family of methods stems from the data mining community, where algorithms to find frequent graphs have received increasing attention over the past years. However, the computational complexity of the underlying problem and the large amount of data to be explored essentially render sequential algorithms useless. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. This problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely, a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiverinitiated load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening data set, where we were able to show close-to linear speedup in a network of workstations. The proposed approach also allows for dynamic resource aggregation in a non dedicated computational environment. These features make it suitable for large-scale, multi-domain, heterogeneous environments, such as computational grids