A Taxonomy of Workflow Management Systems for Grid Computing

With the advent of Grid and application technologies, scientists and engineers are building more and more complex applications to manage and process large data sets, and execute scientific experiments on distributed resources. Such application scenarios require means for composing and executing complex workflows. Therefore, many efforts have been made towards the development of workflow management systems for Grid computing. In this paper, we propose a taxonomy that characterizes and classifies various approaches for building and executing workflows on Grids. We also survey several representative Grid workflow systems developed by various projects world-wide to demonstrate the comprehensiveness of the taxonomy. The taxonomy not only highlights the design and engineering similarities and differences of state-of-the-art in Grid workflow systems, but also identifies the areas that need further research.Comment: 29 pages, 15 figure

Trusted resource allocation in volunteer edge-cloud computing for scientific applications

Data-intensive science applications in fields such as e.g., bioinformatics, health sciences, and material discovery are becoming increasingly dynamic and demanding with resource requirements. Researchers using these applications which are based on advanced scientific workflows frequently require a diverse set of resources that are often not available within private servers or a single Cloud Service Provider (CSP). For example, a user working with Precision Medicine applications would prefer only those CSPs who follow guidelines from HIPAA (Health Insurance Portability and Accountability Act) for implementing their data services and might want services from other CSPs for economic viability. With the generation of more and more data these workflows often require deployment and dynamic scaling of multi-cloud resources in an efficient and high-performance manner (e.g., quick setup, reduced computation time, and increased application throughput). At the same time, users seek to minimize the costs of configuring the related multi-cloud resources. While performance and cost are among the key factors to decide upon CSP resource selection, the scientific workflows often process proprietary/confidential data that introduces additional constraints of security postures. Thus, users have to make an informed decision on the selection of resources that are most suited for their applications while trading off between the key factors of resource selection which are performance, agility, cost, and security (PACS). Furthermore, even with the most efficient resource allocation across multi-cloud, the cost to solution might not be economical for all users which have led to the development of new paradigms of computing such as volunteer computing where users utilize volunteered cyber resources to meet their computing requirements. For economical and readily available resources, it is essential that such volunteered resources can integrate well with cloud resources for providing the most efficient computing infrastructure for users. In this dissertation, individual stages such as user requirement collection, user's resource preferences, resource brokering and task scheduling, in lifecycle of resource brokering for users are tackled. For collection of user requirements, a novel approach through an iterative design interface is proposed. In addition, fuzzy interference-based approach is proposed to capture users' biases and expertise for guiding their resource selection for their applications. The results showed improvement in performance i.e. time to execute in 98 percent of the studied applications. The data collected on user's requirements and preferences is later used by optimizer engine and machine learning algorithms for resource brokering. For resource brokering, a new integer linear programming based solution (OnTimeURB) is proposed which creates multi-cloud template solutions for resource allocation while also optimizing performance, agility, cost, and security. The solution was further improved by the addition of a machine learning model based on naive bayes classifier which captures the true QoS of cloud resources for guiding template solution creation. The proposed solution was able to improve the time to execute for as much as 96 percent of the largest applications. As discussed above, to fulfill necessity of economical computing resources, a new paradigm of computing viz-a-viz Volunteer Edge Computing (VEC) is proposed which reduces cost and improves performance and security by creating edge clusters comprising of volunteered computing resources close to users. The initial results have shown improved time of execution for application workflows against state-of-the-art solutions while utilizing only the most secure VEC resources. Consequently, we have utilized reinforcement learning based solutions to characterize volunteered resources for their availability and flexibility towards implementation of security policies. The characterization of volunteered resources facilitates efficient allocation of resources and scheduling of workflows tasks which improves performance and throughput of workflow executions. VEC architecture is further validated with state-of-the-art bioinformatics workflows and manufacturing workflows.Includes bibliographical references

Using Workflows to Explore and Optimise Named Entity Recognition for Chemistry

Chemistry text mining tools should be interoperable and adaptable regardless of system-level implementation, installation or even programming issues. We aim to abstract the functionality of these tools from the underlying implementation via reconfigurable workflows for automatically identifying chemical names. To achieve this, we refactored an established named entity recogniser (in the chemistry domain), OSCAR and studied the impact of each component on the net performance. We developed two reconfigurable workflows from OSCAR using an interoperable text mining framework, U-Compare. These workflows can be altered using the drag-&-drop mechanism of the graphical user interface of U-Compare. These workflows also provide a platform to study the relationship between text mining components such as tokenisation and named entity recognition (using maximum entropy Markov model (MEMM) and pattern recognition based classifiers). Results indicate that, for chemistry in particular, eliminating noise generated by tokenisation techniques lead to a slightly better performance than others, in terms of named entity recognition (NER) accuracy. Poor tokenisation translates into poorer input to the classifier components which in turn leads to an increase in Type I or Type II errors, thus, lowering the overall performance. On the Sciborg corpus, the workflow based system, which uses a new tokeniser whilst retaining the same MEMM component, increases the F-score from 82.35% to 84.44%. On the PubMed corpus, it recorded an F-score of 84.84% as against 84.23% by OSCAR

Work flows in life science

The introduction of computer science technology in the life science domain has resulted in a new life science discipline called bioinformatics. Bioinformaticians are biologists who know how to apply computer science technology to perform computer based experiments, also known as in-silico or dry lab experiments. Various tools, such as databases, web applications and scripting languages, are used to design and run in-silico experiments. As the size and complexity of these experiments grow, new types of tools are required to design and execute the experiments and to analyse the results. Workflow systems promise to fulfill this role. The bioinformatician composes an experiment by using tools and web services as building blocks, and connecting them, often through a graphical user interface. Workflow systems, such as Taverna, provide access to up to a few thousand resources in a uniform way. Although workflow systems are intended to make the bioinformaticians' work easier, bioinformaticians experience difficulties in using them. This thesis is devoted to find out which problems bioinformaticians experience using workflow systems and to provide solutions for these problems.\u

A Semantic Framework for Declarative and Procedural Knowledge

In any scientic domain, the full set of data and programs has reached an-ome status, i.e. it has grown massively. The original article on the Semantic Web describes the evolution of a Web of actionable information, i.e.\ud information derived from data through a semantic theory for interpreting the symbols. In a Semantic Web, methodologies are studied for describing, managing and analyzing both resources (domain knowledge) and applications (operational knowledge) - without any restriction on what and where they\ud are respectively suitable and available in the Web - as well as for realizing automatic and semantic-driven work\ud ows of Web applications elaborating Web resources.\ud This thesis attempts to provide a synthesis among Semantic Web technologies, Ontology Research, Knowledge and Work\ud ow Management. Such a synthesis is represented by Resourceome, a Web-based framework consisting of two components which strictly interact with each other: an ontology-based and domain-independent knowledge manager system (Resourceome KMS) - relying on a knowledge model where resource and operational knowledge are contextualized in any domain - and a semantic-driven work ow editor, manager and agent-based execution system (Resourceome WMS).\ud The Resourceome KMS and the Resourceome WMS are exploited in order to realize semantic-driven formulations of work\ud ows, where activities are semantically linked to any involved resource. In the whole, combining the use of domain ontologies and work ow techniques, Resourceome provides a exible domain and operational knowledge organization, a powerful engine for semantic-driven work\ud ow composition, and a distributed, automatic and\ud transparent environment for work ow execution

Towards a Reference Architecture with Modular Design for Large-scale Genotyping and Phenotyping Data Analysis: A Case Study with Image Data

With the rapid advancement of computing technologies, various scientific research communities have been extensively using cloud-based software tools or applications. Cloud-based applications allow users to access software applications from web browsers while relieving them from the installation of any software applications in their desktop environment. For example, Galaxy, GenAP, and iPlant Colaborative are popular cloud-based systems for scientific workflow analysis in the domain of plant Genotyping and Phenotyping. These systems are being used for conducting research, devising new techniques, and sharing the computer assisted analysis results among collaborators. Researchers need to integrate their new workflows/pipelines, tools or techniques with the base system over time. Moreover, large scale data need to be processed within the time-line for more effective analysis. Recently, Big Data technologies are emerging for facilitating large scale data processing with commodity hardware. Among the above-mentioned systems, GenAp is utilizing the Big Data technologies for specific cases only. The structure of such a cloud-based system is highly variable and complex in nature. Software architects and developers need to consider totally different properties and challenges during the development and maintenance phases compared to the traditional business/service oriented systems. Recent studies report that software engineers and data engineers confront challenges to develop analytic tools for supporting large scale and heterogeneous data analysis. Unfortunately, less focus has been given by the software researchers to devise a well-defined methodology and frameworks for flexible design of a cloud system for the Genotyping and Phenotyping domain. To that end, more effective design methodologies and frameworks are an urgent need for cloud based Genotyping and Phenotyping analysis system development that also supports large scale data processing. In our thesis, we conduct a few studies in order to devise a stable reference architecture and modularity model for the software developers and data engineers in the domain of Genotyping and Phenotyping. In the first study, we analyze the architectural changes of existing candidate systems to find out the stability issues. Then, we extract architectural patterns of the candidate systems and propose a conceptual reference architectural model. Finally, we present a case study on the modularity of computation-intensive tasks as an extension of the data-centric development. We show that the data-centric modularity model is at the core of the flexible development of a Genotyping and Phenotyping analysis system. Our proposed model and case study with thousands of images provide a useful knowledge-base for software researchers, developers, and data engineers for cloud based Genotyping and Phenotyping analysis system development

Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations

Machine learning (ML)-based steering can improve the performance of ensemble-based simulations by allowing for online selection of more scientifically meaningful computations. We present DeepDriveMD, a framework for ML-driven steering of scientific simulations that we have used to achieve orders-of-magnitude improvements in molecular dynamics (MD) performance via effective coupling of ML and HPC on large parallel computers. We discuss the design of DeepDriveMD and characterize its performance. We demonstrate that DeepDriveMD can achieve between 100-1000x acceleration for protein folding simulations relative to other methods, as measured by the amount of simulated time performed, while covering the same conformational landscape as quantified by the states sampled during a simulation. Experiments are performed on leadership-class platforms on up to 1020 nodes. The results establish DeepDriveMD as a high-performance framework for ML-driven HPC simulation scenarios, that supports diverse MD simulation and ML back-ends, and which enables new scientific insights by improving the length and time scales accessible with current computing capacity