Workflows and applications ine-Science Central

Simon WoodmanHugo HidenPaul WatsonJacek Cala

Outline

1. What is e-Science Central?2. Architecture and Features3. Workflows and Applications

Store

Analyse

Automate

Share

Background: North East Regional e-Science Centre 25 Research Projects across many domains:

Bioinformatics, Ageing & Health, Neuroscience, Chemical Engineering, Transport, Geomatics, Video Archives, Artistic Performance Analysis, Computer Performance Analysis,....

Same key needs:

Recent Trends

Software as a Service

Cloud Computing

Social Networkin

g

e-ScienceCentral

• Dynamic Resource Allocation• Pay-as-you-Go

• Web based• Works anywhere

• Controlled Sharing• Collaboration• Communities

e-Science Central

‘Active Repository’ Integrated Store-Analyse-Automate-Share

infrastructure Bowkers “Standard Scientific Model” predicts

data loss Minimise and ideally remove

Generic Cheminformatics as pilot

Outline

1. What is e-Science Central?2. Architecture and Features3. Workflows and Applications

Security

Storage

Workflow

Provenance

Searching

Core Services

Security

Storage

Workflow

Provenance

Searching

Core Services

Connections

Discussion

Groups

Tagging

Blogs

Collaboration Services

Connections

Discussion

Groups

Tagging

Blogs

Collaboration Services

Security

Storage

Workflow

Provenance

Searching

Core Services

QSAR

Chemistry

Modeling

R Scripts

“Scientific” Services

Security

Storage

Workflow

Provenance

Searching

Core Services

QSAR

Chemistry

Modeling

R Scripts

Connections

Discussion

Groups

Tagging

Blogs

Collaboration Services“Scientific” Services

Application

Application

Application

Expansion…

Outline

1. What is e-Science Central?2. Architecture and Features3. Workflow and Applications

Data Supply

Services

Calculation and Third Party Services

Publicationand StorageServices

amazon web services ™

Worklfows in e-Science Central

Applications

Utilise e-Science Central Service Present data in different ways

Microsoft Surface Mobile Apps Excel

REST API for data access, workflow management Java and C# client libraries

Run outside e-Science Central Served in iFrame Standalone

Discovery Bus Application

Discovery Bus Automated QSAR (Quantitative Structure Actitivity

Relationship) Multi-agent System

Oracle PL/SQL, R, Java Difficult and error prone to add agents

e-Science Central agents == workflow agent creation == application

API

Discovery Bus Application

Generate Models and x-

valuidate

Filter Features

Calculate

Descriptors

Discovery Bus Agent

Installation App

Work

flow

Data

Auth

enti

cati

on

Windows Azure

Discovery Bus:Automated QSAR

Other Applications

CARMEN Metadata editor Excel plugin to save/load data in e-Science

Central Mobile application to transcribe notes OpenQSAR

authenticate and generate model predictions

Future

More Blocks and languages Esmeralda (sequential data modelling) Discovery Bus Agents Access external data (provenance problems?) Real time data processing?

Support for more Workflow Engines Trident, WWF, Taverna?

Collective Intelligence Find similar people and documents Algorithms must include security

Provenance Query and display with security

Demo times

North East Regional e-Science Centre Booth Today: 12.40 Thursday: 12.40