From: Peter Murray-Rust <pm286@cam.ac.uk>

Date: Thu, 15 Mar 2012 08:41:38 +0000

Message-ID: <CAD2k14MOzp2M8JynpAkr05Nf1N1vi27RSZqgXo_JZEUgv=s+WQ@mail.gmail.com>

To: www-math@w3.org

Date: Thu, 15 Mar 2012 08:41:38 +0000

Message-ID: <CAD2k14MOzp2M8JynpAkr05Nf1N1vi27RSZqgXo_JZEUgv=s+WQ@mail.gmail.com>

To: www-math@w3.org

I hope this is the right list for my topic. I am building a semantic system for physical science (primarily chemistry at the moment), based on XML and want to embed content-MathML to support equations, and computation. I haven't been able to find good examples of this and if they exist I'd appreciate pointers. If not I'd like to discuss my requirements on this list. As a typical example, the energy of a bonded pair of atoms in a molecule can be expressed as a quadratic relationship relating the Energy (E) to the distance (r): E = k(R-req)^2 Here k and req are constants that depend on the atoms. and in MathML I can write this as a lambda expression <m:math xmlns:m='http://www.w3.org/1998/Math/MathML'> <m:lambda> <m:bvar> <ci>R</ci> </m:bvar> <m:ci> <m:apply> <m:times /> <m:ci>k</m:ci> <m:apply> <m:power/> <m:apply> <m:minus /> <m:ci>R</m:ci> <m:ci>req</m:ci> </m:apply> <m:cn>2</m:cn> </m:apply> </m:apply> </m:ci> </m:lambda> </m:math> This describes how the (anonymous) energy varies as a function of R. Although k and req are "constants", they vary with different types of atoms so shouldn't be hardcoded as numbers (cn). I have built a computation engine that is able to manipulate this MathML but I am unclear of the right way to bind it. How, for example, do I add the semantics: k = 0.1, req=1.5 and get them substituted in the equation? can I write the whole problem (including the algorithm) in MathML? Is there a convention or does everyone hack their own? I now see content-MathML as having immense power for declarative programming in this area. It will raise the quality of code, allow validation, allow parallelisation and other optimisation, and also make algorithms more accessible to users. It also allows symbol manipulation (e.g. we often want analytical derivatives). P. -- Peter Murray-Rust Reader in Molecular Informatics Unilever Centre, Dep. Of Chemistry University of Cambridge CB2 1EW, UK +44-1223-763069Received on Thursday, 15 March 2012 08:42:10 GMT

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