Title: Some reflections from participation in the UK e-Science programme 
Speaker: Martin Dove 
Time: 15:00, April 24
Place: Meeting Room at Computing Center

Abstract:

In the first decade of our current millenium the UK embarked on an ambitious programme it called e-Science. It was broadly inspired by developments in grid computing and distributed data management coming from some government laboratories and universities in the USA. The ideas envisaged connecting computer resources around the world to perform super-large scale simulations, and taking some new approaches to data management. Such systems envisaged that logins would be replaced by certificate-based credentials to give the user access to massive resources wherever they are, and never having to worry where they were computing and where their data are stored. These things would just be "out there somewhere". 

A decade or so later we find the world of computing to be radically different. But whilst some experiments may now seem to have been superseded by events, there were many lessons that I would claim to have been profound and even more relevant today, although I would argue we have barely started to implement them. For example, I sense there remains little concern for data management by organisations that provide high-performance computing facilities. 

I will give my talk from the perspective of two large e-Science projects I was leading, eMinerals and MaterialsGrid. The latter was actually a forerunner of the better known Materials Genome project, and I will reflect on why it didn't have the influence it could have had. Both projects were about using grid computing to run materials simulations, but the most important lessons that I will focus on concern issues of data management, automatic metadata collection, and the underpinning issue of data representation. I will also stress the importance with regard to participating in collaborative science. 

The following four references are in an open-access collection of papers from part of the UK e-Science programme: 

1. eScience for molecular-scale simulations and the eMinerals project. EKH Salje , E Artacho, KF Austen, RB Bruin, M Calleja, HF Chappell, G-T Chiang, MT Dove, I Frame, AL Goodwin, K Kleese van Dam, A Marmier, SC Parker, JM Pruneda, IT Todorov, K Trachenko, RP Tyer, AM Walker and TOH White. Philosophical Transactions of the Royal Society A 367, 967–985, 2009 

2. Lessons in scientific data interoperability: XML and the eMinerals project. TOH White, RP Bruin, G-T Chiang, MT Dove, AM Walker and RP Tyer. Philosophical Transactions of the Royal Society A 367, 1041–1046, 2009 

3. Integrating computing, data and collaboration grids: the RMCS tool. AM Walker, RP Bruin, MT Dove, TOH White, K Kleese van Dam and RP Tyer. Philosophical Transactions of the Royal Society A 367, 1047–1050, 2009 

4. New tools to support collaboration and virtual organizations. I Frame, KF Austen, M Calleja, MT Dove, TOH White and DJ Wilson. Philosophical Transactions of the Royal Society A 367, 1051–1056, 2009 

About the speaker:

Martin Dove 

Queen Mary University of London 

Sichuan University and Wuhan University of Technolgy (visiting positions)