Innovative in silico approaches to address avian flu using grid technology

The recent years have seen the emergence of diseases which have spread very quickly all around the world either through human travels like SARS or animal migration like avian flu. Among the biggest challenges raised by infectious emerging diseases, one is related to the constant mutation of the viruses which turns them into continuously moving targets for drug and vaccine discovery. Another challenge is related to the early detection and surveillance of the diseases as new cases can appear just anywhere due to the globalization of exchanges and the circulation of people and animals around the earth, as recently demonstrated by the avian flu epidemics. For 3 years now, a collaboration of teams in Europe and Asia has been exploring some innovative in silico approaches to better tackle avian flu taking advantage of the very large computing resources available on international grid infrastructures. Grids were used to study the impact of mutations on the effectiveness of existing drugs against H5N1 and to find potentially new leads active on mutated strains. Grids allow also the integration of distributed data in a completely secured way. The paper presents how we are currently exploring how to integrate the existing data sources towards a global surveillance network for molecular epidemiology.Comment: 7 pages, submitted to Infectious Disorders - Drug Target

PaPaS: A Portable, Lightweight, and Generic Framework for Parallel Parameter Studies

The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward since they may need multiple processing tasks and iterations. Furthermore, parameter and performance studies are common approaches used to characterize a simulation, often requiring traversal of a large parameter space. High-performance computers offer practical resources at the expense of users handling the setup, submission, and management of jobs. This work presents the design of PaPaS, a portable, lightweight, and generic workflow framework for conducting parallel parameter and performance studies. Workflows are defined using parameter files based on keyword-value pairs syntax, thus removing from the user the overhead of creating complex scripts to manage the workflow. A parameter set consists of any combination of environment variables, files, partial file contents, and command line arguments. PaPaS is being developed in Python 3 with support for distributed parallelization using SSH, batch systems, and C++ MPI. The PaPaS framework will run as user processes, and can be used in single/multi-node and multi-tenant computing systems. An example simulation using the BehaviorSpace tool from NetLogo and a matrix multiply using OpenMP are presented as parameter and performance studies, respectively. The results demonstrate that the PaPaS framework offers a simple method for defining and managing parameter studies, while increasing resource utilization.Comment: 8 pages, 6 figures, PEARC '18: Practice and Experience in Advanced Research Computing, July 22--26, 2018, Pittsburgh, PA, US

Detailed evaluation of data analysis tools for subtyping of bacterial isolates based on whole genome sequencing : Neisseria meningitidis as a proof of concept

Whole genome sequencing is increasingly recognized as the most informative approach for characterization of bacterial isolates. Success of the routine use of this technology in public health laboratories depends on the availability of well-characterized and verified data analysis methods. However, multiple subtyping workflows are now often being used for a single organism, and differences between them are not always well described. Moreover, methodologies for comparison of subtyping workflows, and assessment of their performance are only beginning to emerge. Current work focuses on the detailed comparison of WGS-based subtyping workflows and evaluation of their suitability for the organism and the research context in question. We evaluated the performance of pipelines used for subtyping of Neisseria meningitidis, including the currently widely applied cgMLST approach and different SNP-based methods. In addition, the impact of the use of different tools for detection and filtering of recombinant regions and of different reference genomes were tested. Our benchmarking analysis included both assessment of technical performance of the pipelines and functional comparison of the generated genetic distance matrices and phylogenetic trees. It was carried out using replicate sequencing datasets of high- and low-coverage, consisting mainly of isolates belonging to the clonal complex 269. We demonstrated that cgMLST and some of the SNP-based subtyping workflows showed very good performance characteristics and highly similar genetic distance matrices and phylogenetic trees with isolates belonging to the same clonal complex. However, only two of the tested workflows demonstrated reproducible results for a group of more closely related isolates. Additionally, results of the SNP-based subtyping workflows were to some level dependent on the reference genome used. Interestingly, the use of recombination-filtering software generally reduced the similarity between the gene-by-gene and SNP-based methodologies for subtyping of N. meningitidis. Our study, where N. meningitidis was taken as an example, clearly highlights the need for more benchmarking comparative studies to eventually contribute to a justified use of a specific WGS data analysis workflow within an international public health laboratory context

Human-robot teamwork: a knowledge-based solution

Dissertação apresentada na Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa para obtenção do grau de Mestre em Engenharia Electrotécnica e de ComputadoresTeams of humans and robots pose new challenges to the teamwork field. This stems from the fact that robots and humans have significantly different perceptual, reasoning, communication and actuation capabilities. This dissertation contributes to solving this problem by proposing a knowledge-based multi-agent system to support design and execution of stereotyped (i.e. recurring) human-robot teamwork. The cooperative workflow formalism has been selected to specify team plans, and adapted to allow activities to share structured data, even during their execution. This novel functionality enables tightly coupled interactions among team members. Rather than focusing on automatic teamwork planning, this dissertation proposes a complementary and intuitive knowledge-based solution for fast deployment and adaptation of small scale human-robot teams. In addition, the system has been designed in order to improve task awareness of each mission participant, and of the human overall mission awareness. A set of empirical results obtained from simulated and real missions proved the concept and the reusability of such a system. Practical results showed that this approach used is an effective solution for small scale teams in stereotyped human-robot teamwork

Autonomic care platform for optimizing query performance

Background: As the amount of information in electronic health care systems increases, data operations get more complicated and time-consuming. Intensive Care platforms require a timely processing of data retrievals to guarantee the continuous display of recent data of patients. Physicians and nurses rely on this data for their decision making. Manual optimization of query executions has become difficult to handle due to the increased amount of queries across multiple sources. Hence, a more automated management is necessary to increase the performance of database queries. The autonomic computing paradigm promises an approach in which the system adapts itself and acts as self-managing entity, thereby limiting human interventions and taking actions. Despite the usage of autonomic control loops in network and software systems, this approach has not been applied so far for health information systems. Methods: We extend the COSARA architecture, an infection surveillance and antibiotic management service platform for the Intensive Care Unit (ICU), with self-managed components to increase the performance of data retrievals. We used real-life ICU COSARA queries to analyse slow performance and measure the impact of optimizations. Each day more than 2 million COSARA queries are executed. Three control loops, which monitor the executions and take action, have been proposed: reactive, deliberative and reflective control loops. We focus on improvements of the execution time of microbiology queries directly related to the visual displays of patients' data on the bedside screens. Results: The results show that autonomic control loops are beneficial for the optimizations in the data executions in the ICU. The application of reactive control loop results in a reduction of 8.61% of the average execution time of microbiology results. The combined application of the reactive and deliberative control loop results in an average query time reduction of 10.92% and the combination of reactive, deliberative and reflective control loops provides a reduction of 13.04%. Conclusions: We found that by controlled reduction of queries' executions the performance for the end-user can be improved. The implementation of autonomic control loops in an existing health platform, COSARA, has a positive effect on the timely data visualization for the physician and nurse

A Workflow for Software Development within Computational Epidemiology

A critical investigation into computational models developed for studying the spread of communicable disease is presented. The case in point is a spatially explicit micro-meso-macro model for the entire Swedish population built on registry data, thus far used for smallpox and for influenza-like illnesses. The lessons learned from a software development project of more than 100 person months are collected into a check list. The list is intended for use by computational epidemiologists and policy makers, and the workflow incorporating these two roles is described in detail.NOTICE: This is the author’s version of a work that was accepted for publication in Journal of Computationa Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Computational Science, VOL 2, ISSUE 3, 6 June 2011 DOI 10.1016/j.jocs.2011.05.004.</p

Human-agent collectives

We live in a world where a host of computer systems, distributed throughout our physical and information environments, are increasingly implicated in our everyday actions. Computer technologies impact all aspects of our lives and our relationship with the digital has fundamentally altered as computers have moved out of the workplace and away from the desktop. Networked computers, tablets, phones and personal devices are now commonplace, as are an increasingly diverse set of digital devices built into the world around us. Data and information is generated at unprecedented speeds and volumes from an increasingly diverse range of sources. It is then combined in unforeseen ways, limited only by human imagination. People’s activities and collaborations are becoming ever more dependent upon and intertwined with this ubiquitous information substrate. As these trends continue apace, it is becoming apparent that many endeavours involve the symbiotic interleaving of humans and computers. Moreover, the emergence of these close-knit partnerships is inducing profound change. Rather than issuing instructions to passive machines that wait until they are asked before doing anything, we will work in tandem with highly inter-connected computational components that act autonomously and intelligently (aka agents). As a consequence, greater attention needs to be given to the balance of control between people and machines. In many situations, humans will be in charge and agents will predominantly act in a supporting role. In other cases, however, the agents will be in control and humans will play the supporting role. We term this emerging class of systems human-agent collectives (HACs) to reflect the close partnership and the flexible social interactions between the humans and the computers. As well as exhibiting increased autonomy, such systems will be inherently open and social. This means the participants will need to continually and flexibly establish and manage a range of social relationships. Thus, depending on the task at hand, different constellations of people, resources, and information will need to come together, operate in a coordinated fashion, and then disband. The openness and presence of many distinct stakeholders means participation will be motivated by a broad range of incentives rather than diktat. This article outlines the key research challenges involved in developing a comprehensive understanding of HACs. To illuminate this agenda, a nascent application in the domain of disaster response is presented