 Dr H.M. Cartwright
Physical & Theoretical Chemistry Laboratory
Telephone: 44 (0) 1865 275 483
The application of Artificial Intelligence (AI) to chemistry is
in its early stages. Although knowledge-based systems have been
used for some time in analytical chemistry, in most laboratories
computers merely calculate - they do not take intelligent decisions.
Yet, as computer power grows, so does the potential of AI methods.
We are exploiting this potential, using Genetic Algorithms, Neural
Networks, Self-ordering Maps and other techniques.
Such methods have been a part of AI for two decades or longer,
but only recently has their potential within science been recognised.
AI programs learn, instead of having to be told what to do, and
are often suited to just those types of problems which give conventional
programs the greatest difficulty.
Using Genetic Algorithms, we have studied the control of chemical
reactors, the interpretation of AIDS-related data, the properties
of magneto-rheological fluids, the dispersal of pollution and the
rotational motion of proteins in solution. Work with Self-ordering
Maps has included the assessment of geochemical data relating to
hydrocarbon deposits, the analysis of NMR spectra from drug trials,
and an investigation into the oxidation of wine.
At present, we are collaborating with a major pharmaceutical company
on the use of Artificial Intelligence in Proteomics.
Part II students may work on AI projects, or as members of CoLoS,
a science education consortium of 15 European universities. Our
main interest in this area is in the development of on-line science
experiments, accessible through the Internet. Part II projects within
AI and the CoLoS scheme are suited to students with a strong interest
in computing.
Selected recent publications
- Hugh M Cartwright Development and Uses
of Artificial Intelligence in Chemistry; invited chapter in Reviews in Computational Chemistry;
Wiley-VCH, (to be published).
- Hugh M Cartwright Artificial neural networks
in Biology and Chemistry - the evolution of a new analytical
tool. Invited chapter
in Neural Networks: Methods and Applications; DJ Livingstone
(ed) Humana Press (in press, 2006)
- Jason WH Wong, Caterina Durante and Hugh M Cartwright Application
of Fast Fourier Transform Cross-correlation for the Alignment
of Large Chromatographic and Spectral Datasets. Anal. Chem; 77(17),
5655-5661 (2005). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ac050619p
- Hugh M. Cartwright, Les Sztandera and Chih-Chung Chu Genetic
Algorithms in Molecular Design of Novel Fibers. NTC Annual Report,
September, 2005.
Jason WH Wong and Hugh M Cartwright Deterministic
projection by growing cell structure networks for visualization
of high-dimensionality datasets. J. Biomed. Inform.; 38(2005) 322-330. doi:10.1016/j.jbi.2005.02.002.
- Hugh M. Cartwright & Les M. Sztandera (eds). "Soft
Computing Approaches in Chemistry" Springer-Verlag, Berlin, 2003.
- Hugh M. Cartwright Applications of Artificial
Intelligence in Chemistry., Volume 11 in the Oxford Chemistry Primers Series,
published by Oxford University Press. 1993.
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