Polymer Informatics Lecture

May 29, 2007 2 Comments

A while ago, I gave a lecture about our beginning polymer informatics work here at the Unilever Centre. We videoed it and have now permission to put it online from our sponsors, so here it is:

Thanks to Jim Downing and Dr Andrew Walkingshaw who were behind he camera.

The talk covers our vision for polymer informatics, namely being able to solve the “inverse structure-property relationship problem” and to develop technologies which allow the rapid development of design-rules for polymers.

Subsequently, there is a discussion of what, at the moment, is preventing us from achieving that ambition. The nature of current polymer information systems is discussed together with a brief discussion of the quality of polymer data.
The talk then goes on to introduce the notion of the semantic web and illustrates how semantic web technologies can be used to address some of the problems that were previously discussed. As a part of this, a markup language for polymers and a polymer ontology are briefly discussed.

The lecture also showcases a polymer builder which makes use of the markup language, together with an example of reasoning over the polymer ontology.

You can download the talk to your iPod directly from the Google Website (clicking on the little Google Video Icon on the bottom right of the player will take you straight there).

Filed under CML, informatics, ontology, OWL, PML, polymer, polymer property, RDF, semantic web

Pierre-Gilles de Gennes

May 24, 2007 Leave a comment

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Pierre-Gilles de Gennes

In a now not so recent post I talked about the polymer reptation model and Pierre-Gilles de Gennes.

Well, last Friday, de Gennes died at the age of 74 and science lost a great man and a polymath. The New York Times has just published an obituary of the man. Please go and read it when you have a chance.

Filed under chemistry, people, polymer

Recommender Systems

May 6, 2007 Leave a comment

I have just come back from some time away from Cambridge. During my travels, I learnt about John Riedel’s work (University of Minnesota). John works on recommender systems – those pieces of software that are resposible for suggesting products to you that the software thinks are interesting for you based on, for example, a prior purchase history.

That got me thinking…wouldn’t it be great to have recommender systems for chemistry? Imagine you search for a synthetic procedure such as a polymerization, in a knowledgebase. Not only would it give you the procedure you were looking for, but also ask you which starting materials you would like to use in your synthesis etc, so that a system could, for example, suggest more appropriate conditions for your particular starting material than those contained in the generic procedure.

Or even better, a synthesis gets blogged on the web, such as in Org Prep Daily or in Useful Chem Experiments a recommender system could go out, trawl the web and check for other similar procedures and return alternative suggestions?

Filed under blogging, chemistry