Dr. Hugh Cartwright: Research interests
Physical and Theoretical Chemistry Laboratory
Chemistry Department
Oxford University, England
Hugh.Cartwright@chem.ox.ac.uk
General Applications of Artificial Intelligence in Science
For a general introduction to the subject, see Hugh M. Cartwright.
Using Artificial Intelligence in Chemistry and Biology: A Practical Guide.
Taylor & Francis, 2008.
Book preface
1. Genetic Algorithms
For an introduction, see:
Hugh M Cartwright
Introduction to
Evolutionary Computation and Evolutionary Algorithms, in
Application of
Evolutionary Computation to Chemistry, Roy Johnston (ed.),
Springer-Verlag, Heidelberg (2004).
Recent work includes:
- Studies of the movement and dispersal of atmospheric pollution (the "chemical mass balance problem")
- Optimizing organic synthetic routes
- QSAR studies of anti-AIDS drugs
- Chemical flow shop and scheduling problems
- Industrial batch process planning for waste minimisation
In recent years there have been developments in Swarm Intelligence, which has some links
to Genetic Algorithms.
In this method, a number of
semi-independent "agents" co-operate to find the solution to a problem. The screen shot
below shows many such agents (in yellow) moving around in space (their tracks are shown
as "tails"), seeking solutions (shown in green).
A cluster of agents
has flocked around the best solution to the problem, which lies near the top lefthand
corner of the simulation box. The number of agents there is in fact so great that
the solution itself is not visible on the screen shot.
2. Self-organizing maps in chemistry
Self-organizing maps (SOMs) have a wide range of applicability in
assessing data for which analytical relationships are unknown.
We have applied SOMs to several areas, such as:
- Analysis of the oxidation of wines
- Analysis of NMR data
- Prediction of the hydrocarbon potential of coalfields (in a
combination with Genetic Algorithms)
- Prediction of the biodegradability of polychlorinated biphenyls
- Intelligent tools to predict chemical toxicity
The figure below shows a stage in the development of a large-scale map.
3. Growing Cell Structure Networks
These are applied at present mainly to biochemical data; a typical application is shown in
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.
4. Classifier Systems
Preliminary work on classifier systems includes an investigation of their use in
controlling the pH of industrial waste.
5. Neural Networks in Chemistry
Recent work in this area includes:
Neural Networks are learning tools. The figure below shows how the learning error
(the mismatch between the network's interpretation of a data set and the correct interpretation)
falls steadily during training to a value indicating that the network recognizes all but
about 2% of the samples shown to it after about 400 training cycles. A fully-trained network
can then be used to recognize and classify samples it has never seen before.
6. Artificial Intelligence in Medical Diagnosis
Work conducted by Jason Wong
with colleagues in Dublin includes the analysis of medical data using
a range of statistical and AI methods. For example,
Jason WH Wong, Gerard Cagney and Hugh M Cartwright
SpecAlign - processing and alignment of mass spectra data sets.
Bioinformatics,
doi:10.1093/bioinformatics/bti300.
7. Other AI areas
Work includes
- Combined Fuzzy-Logic - Genetic Algorithm studies of resin plant dynamics
- Cellular automata study of environmental remediation.
The group is also a member of
CoLoS, in which work is being pursued in a variety of areas.
Current work is concentrated
on
-
The development of web-based experiments in science, which we are integrating into the
course in Practical Physical Chemistry at Oxford.
- On-line applets to illustrate Nuclear Magnetic Resonance Spectroscopy
- On-line applets to illustrate IR and Laser Raman spectra
In much of our work we use EJS (Easy Java Simulations), which provides a simple and
attractive interface to Java applets. An example of output from EJS is given below:
Publications
Some representative papers are listed
here.
Hugh Cartwright's home page
Physical and Theoretical Chemistry Laboratory
Oxford University Chemistry
Updated November 19, 2008.