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Re: Using content-MathML for computation and analysis in Science and Engineering

From: Peter Murray-Rust <pm286@cam.ac.uk>
Date: Fri, 16 Mar 2012 17:25:18 +0000
Message-ID: <CAD2k14Mq=Kq+jSUty=8HoakN=PT9nXXJNj7v1Uj0Pqe9pmTsOg@mail.gmail.com>
To: Roger Martin <mathmldashx@yahoo.com>
Cc: "www-math@w3.org" <www-math@w3.org>, Andrew Walker <Andrew.Walker@bristol.ac.uk>, Martin Dove <mtd10@cam.ac.uk>, Jens Thomas <jensthomas2@gmail.com>, Mark Williamson <mw529@cam.ac.uk>, Charlotte Bolton <charlotte.bolton@gmail.com>
Many thanks to everyone - you have given us new determination to follow the
MathML route. I now have a functional MathML engine which will soon be
capable of managing most of the common chemical mathematical operations
(e.g. at first year undergraduate level). It is also capable of symbolic
differentation of many of the functions.

We are writing a paper on "the mathematical basis of semantic physical
science" (with examples based on molecular energies from so-called
forcefields (actually energy fields). See
http://en.wikipedia.org/wiki/AMBERfor a useful account. Our approach
now involves only generic engines (i.e.
MathML processors or standard tools such as Conjugate Gradient minimisers)
and most of the complexity of current programs has disappeared in the
declarative approach. The chemical functionality is also largely
declarative (in CML).

We'd be very grateful for comments on the draft (in perhaps a few days). If
this approach is useful, then people are welcome to our (fairly simple,
Open Source, XOM-based) engines for processing MathML.

Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
Received on Friday, 16 March 2012 17:25:58 UTC

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