Semantic Physical Science Workshop

Our workshop in Cambridge got underway yesterday – early arrivals met for dinner in the Maypole pub. I am really excited about the people who have agreed to come – there is a shared vision and a commitment to making things happen. There are 2 days of hackfest and then we present our results to the world in a symposium on Thursday (there are places if anyone wants to come for a day). We thank EPSRC Pathways to Impact for supporting the workshop which allows us to bring people from 3 continents. Although it’s about individuals we are delighted that there are 3 national laboratories represented as I think they are the best growing points for semantic science:

http://blogs.ch.cam.ac.uk/pmr/2011/11/01/open-data-why-i-love-national-laboratories-sftc-pnnl-csiro-ebi/

and we are delighted to have participants from PNNL, STFC, and CSIRO .

In Melbourne at eResearch Nico Adams (CSIRO), Alex Wade (Microsoft Research) and I ran a 1-day workshop on the semantic web and physical science

http://blogs.ch.cam.ac.uk/pmr/2011/11/15/anyone-can-run-their-own-semantic-repository-chempound-quixote/

and got a very good turnout and showed that people could install and run the software. We are continuing this today .

There is no set program to the workshop. We are running this as a hackfest and planning that self-forming groups will identify areas of common interest, create tools, examples, documentation, protocols, policy, whatever is most urgent, important and useful. Each group will present this on Thursday afternoon and we shall record this on video for transmission to the web. It’s based on:

  • Our common agreement on the need for semantics in phys sci (especially chemistry and materials)
  • Existing practice (e.g. IUCr’s CIF data and dictionaries)
  • A common toolset (FoX, CML/JUMBO, Quixote/Chempound, Avogadro/Kitware)

I presented an approximate workflow at PNNL in 2011-11. (For NWChem you can substitute your own compchem program – e.g. GULP, DLPOLY)

The earlier blog posts cover much of the existing technology

http://blogs.ch.cam.ac.uk/pmr/2011/11/16/multiple-metrics-for-%E2%80%9Cvisions-of-a-semantic-molecular-feature%E2%80%9D/

http://blogs.ch.cam.ac.uk/pmr/2011/11/02/jumbo-components/

http://blogs.ch.cam.ac.uk/pmr/2011/11/02/searchable-semantic-compchem-data-quixote-chempound-fox-and-jumbo/

An additional feature is that we have added NMR spectra to JUMBOConverters and expect that one of the groups will concentrate on semantifying and validating NMR data.

I’ll hope to be posting fairly frequently during these three days.

This entry was posted in Uncategorized. Bookmark the permalink.

Leave a Reply

Your email address will not be published. Required fields are marked *