Semantic physical science.

The articles in this special issue arise from a workshop and symposium held in January 2012 (Semantic Physical Science'). We invited people who shared our vision for the potential of the web to support chemical and related subjects. Other than the initial invitations, we have not exercised any control over the content of the contributed articles.RIGHTS : This article is licensed under the BioMed Central licence at http://www.biomedcentral.com/about/license which is similar to the 'Creative Commons Attribution Licence'. In brief you may : copy, distribute, and display the work; make derivative works; or make commercial use of the work - under the following conditions: the original author must be given credit; for any reuse or distribution, it must be made clear to others what the license terms of this work are

Reproducible Physical Science and the Declaratron

Invited Book ChapterThe Declaratron is a semantic engine for formalising mathematics and science in publication

The Declaratron: Semantic specification for scientific computation using MathML

Abstract. We introduce the Declaratron, a system which takes a declarative approach to specifying mathematically based scientific computation. This uses displayable mathematical notation (Content MathML) and is both executable and semantically well defined. We combine domain specific representations of physical science (e.g. CML, Chemical Markup Language), MathML formulae and computational specifications (DeXML) to create executable documents which include scientific data and mathematical formulae. These documents preserve the provenance of the data used, and build tight semantic links between components of mathematical formulae and domain objects—in effect grounding the mathematical semantics in the scientific domain. The Declaratron takes these specifications and i) carries out entity resolution and decoration to prepare for computation ii) uses a MathML execution engine to run calculations over the revised tree iii) outputs domain objects and the complete document to give both results and an encapsulated history of the computation. A short description of a case study is given to illustrate how the system can be used. Many scientific problems require frequent change of the mathematical functional form and the Declaratron provides this without requiring changes to code. Additionally, it supports reproducible science, machine indexing and semantic search of computations, makes implicit assumptions visible, and separates domain knowledge from computational techniques. We believe that the Declaratron could replace much conventional procedural code in science.

Semantic physical science

The articles in this special issue arise from a workshop and symposium held in January 2012 (Semantic Physical Science’). We invited people who shared our vision for the potential of the web to support chemical and related subjects. Other than the initial invitations, we have not exercised any control over the content of the contributed articles

Semantic Physical Science symposium - introductory address

This work was supported by an EPSRC "Pathways to Impact Award

CMLisation of NWChem and development strategy for FoXification and dictionaries

The Semantic Physical Science workshop and symposium were supported by an EPSRC "Pathways to Impact Award

On the use of CML in computational materials research

The Semantic Physical Science workshop and symposium were supported by an EPSRC "Pathways to Impact Award

Service-oriented science: why good code matters for science and why a fundamental change in thinking is required

The Semantic Physical Science workshop and symposium were supported by an EPSRC "Pathways to Impact Award