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.

Context-aware visual exploration of molecular databases

Facilitating the visual exploration of scientific data has received increasing attention in the past decade or so. Especially in life science related application areas the amount of available data has grown at a breath taking pace. In this paper we describe an approach that allows for visual inspection of large collections of molecular compounds. In contrast to classical visualizations of such spaces we incorporate a specific focus of analysis, for example the outcome of a biological experiment such as high throughout screening results. The presented method uses this experimental data to select molecular fragments of the underlying molecules that have interesting properties and uses the resulting space to generate a two dimensional map based on a singular value decomposition algorithm and a self organizing map. Experiments on real datasets show that the resulting visual landscape groups molecules of similar chemical properties in densely connected regions.

Decentralized load balancing for highly irregular search problems

In this paper, we present a distributed computing framework for problems characterized by a highly irregular search tree, whereby no reliable workload prediction is available. The framework is based on a peer-to-peer computing environment and dynamic load balancing. The system allows for dynamic resource aggregation, does not depend on any specific meta-computing middleware and is suitable for large-scale, multi-domain, heterogeneous environments, such as computational Grids. Dynamic load balancing policies based on global statistics are known to provide optimal load balancing performance, while randomized techniques provide high scalability. The proposed method combines both advantages and adopts distributed job-pools and a randomized polling technique. The framework has been successfully adopted in a parallel search algorithm for subgraph mining and evaluated on a molecular compounds dataset. The parallel application has shown good calability and close-to linear speedup in a distributed network of workstations.

Soft topographic map for clustering and classification of bacteria

In this work a new method for clustering and building a topographic representation of a bacteria taxonomy is presented. The method is based on the analysis of stable parts of the genome, the so-called “housekeeping genes”. The proposed method generates topographic maps of the bacteria taxonomy, where relations among different type strains can be visually inspected and verified. Two well known DNA alignement algorithms are applied to the genomic sequences. Topographic maps are optimized to represent the similarity among the sequences according to their evolutionary distances. The experimental analysis is carried out on 147 type strains of the Gammaprotebacteria class by means of the 16S rRNA housekeeping gene. Complete sequences of the gene have been retrieved from the NCBI public database. In the experimental tests the maps show clusters of homologous type strains and present some singular cases potentially due to incorrect classification or erroneous annotations in the database.

A hierarchical distributed approach for mining molecular fragments

Recently, two approaches have been introduced that distribute the molecular fragment mining problem. The first approach applies a master/worker topology, the second approach, a completely distributed peer-to-peer system, solves the scalability problem due to the bottleneck at the master node. However, in many real world scenarios the participating computing nodes cannot communicate directly due to administrative policies such as security restrictions. Thus, potential computing power is not accessible to accelerate the mining run. To solve this shortcoming, this work introduces a hierarchical topology of computing resources, which distributes the management over several levels and adapts to the natural structure of those multi-domain architectures. The most important aspect is the load balancing scheme, which has been designed and optimized for the hierarchical structure. The approach allows dynamic aggregation of heterogenous computing resources and is applied to wide area network scenarios.

KNIME: the Konstanz Information Miner

The Konstanz Information Miner is a modular environment which enables easy visual assembly and interactive execution of a data pipeline. It is designed as a teaching, research and collaboration platform, which enables easy integration of new algorithms, data manipulation or visualization methods as new modules or nodes. In this paper we describe some of the design aspects of the underlying architecture and briefly sketch how new nodes can be incorporated.

Distributed mining of molecular fragments

In real world applications sequential algorithms of data mining and data exploration are often unsuitable for datasets with enormous size, high-dimensionality and complex data structure. Grid computing promises unprecedented opportunities for unlimited computing and storage resources. In this context there is the necessity to develop high performance distributed data mining algorithms. However, the computational complexity of the problem and the large amount of data to be explored often make the design of large scale applications particularly challenging. In this paper we present the first distributed formulation of a frequent subgraph mining algorithm for discriminative fragments of molecular compounds. Two distributed approaches have been developed and compared on the well known National Cancer Institute’s HIV-screening dataset. We present experimental results on a small-scale computing environment.

High performance subgraph mining in molecular compounds

Structured data represented in the form of graphs arises in several fields of the science and the growing amount of available data makes distributed graph mining techniques particularly relevant. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The 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 receiver-initiated, load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening dataset, where the approach attains close-to linear speedup in a network of workstations.

Efficient mining of discriminative molecular fragments

Frequent pattern discovery in structured data is receiving an increasing attention in many application areas of sciences. However, the computational complexity and the large amount of data to be explored often make the sequential algorithms unsuitable. In this context high performance distributed computing becomes a very interesting and promising approach. In this paper we present a parallel formulation of the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The application is characterized by a highly irregular tree-structured computation. No estimation is available for task workloads, which show a power-law distribution in a wide range. The proposed approach allows dynamic resource aggregation and provides fault and latency tolerance. These features make the distributed application suitable for multi-domain heterogeneous environments, such as computational Grids. The distributed application has been evaluated on the well known National Cancer Institute’s HIV-screening dataset.

PDM 2006: Proceedings of the International Workshop on Data Mining

Recently major processor manufacturers have announced a dramatic shift in their paradigm to increase computing power over the coming years. Instead of focusing on faster clock speeds and more powerful single core CPUs, the trend clearly goes towards multi core systems. This will also result in a paradigm shift for the development of algorithms for computationally expensive tasks, such as data mining applications. Obviously, work on parallel algorithms is not new per se but concentrated efforts in the many application domains are still missing. Multi-core systems, but also clusters of workstations and even large-scale distributed computing infrastructures provide new opportunities and pose new challenges for the design of parallel and distributed algorithms. Since data mining and machine learning systems rely on high performance computing systems, research on the corresponding algorithms must be on the forefront of parallel algorithm research in order to keep pushing data mining and machine learning applications to be more powerful and, especially for the former, interactive. To bring together researchers and practitioners working in this exciting field, a workshop on parallel data mining was organized as part of PKDD/ECML 2006 (Berlin, Germany). The six contributions selected for the program describe various aspects of data mining and machine learning approaches featuring low to high degrees of parallelism: The first contribution focuses the classic problem of distributed association rule mining and focuses on communication efficiency to improve the state of the art. After this a parallelization technique for speeding up decision tree construction by means of thread-level parallelism for shared memory systems is presented. The next paper discusses the design of a parallel approach for dis- tributed memory systems of the frequent subgraphs mining problem. This approach is based on a hierarchical communication topology to solve issues related to multi-domain computational envi- ronments. The forth paper describes the combined use and the customization of software packages to facilitate a top down parallelism in the tuning of Support Vector Machines (SVM) and the next contribution presents an interesting idea concerning parallel training of Conditional Random Fields (CRFs) and motivates their use in labeling sequential data. The last contribution finally focuses on very efficient feature selection. It describes a parallel algorithm for feature selection from random subsets. Selecting the papers included in this volume would not have been possible without the help of an international Program Committee that has provided detailed reviews for each paper. We would like to also thank Matthew Otey who helped with publicity for the workshop.