Subject: Question about neural networks

From: <[email-masked]>
Date: Mon, 15 Nov 1993 14:38 -0500 (EST)

I am wondering if some of you are aware of literature
that I have not found relevant to the following problem....
 
We are working on quantitative structure-activity relationships
for prediction of chemical toxicity using descriptors calculated
>from the molecular structures of the compounds. In prior studies,
we have used regression analysis to build the final model, and we
have used regression analysis and allied methods to identify
outliers.
 
Now we are using computational neural networks to build the models.
We have developed a method based on simulated annealing to select
the descriptors. Unfortunately, we are not able to use statistical
diagnostics to seek outliers using the approach.
 
The statistical literature for this problem -- seeking outliers in
nonlinear systems -- seems sparse. And we haven't found anything
about using neural networks to find outliers. Has anyone out there
encountered this problem or seen statistical diagnostics for
nonlinear regression in the literature? How are the practioners
of neural networks finding outliers in their studies?
 
Peter Jurs, Chemistry Dept, Penn State University
[email-masked]