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Projects / Programmes source: ARIS

Artificial Neural Networks in Chemistry

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Research activity

Code Science Field Subfield
1.04.02  Natural sciences and mathematics  Chemistry  Structural chemistry 

Code Science Field
P300  Natural sciences and mathematics  Analytical chemistry 
P176  Natural sciences and mathematics  Artificial intelligence 
Keywords
neural networks, modelling, statistics, artificial intelligence, analytical chemistry
Evaluation (rules)
source: COBISS
Evaluation of bibliographic research performance indicators according to ARIS methodology
Citations Citations for bibliographic records in COBIB.SI that are linked to records in citation databases
source: WoS source: Scopus source: COBISS
Researchers (5)
no. Code Name and surname Research area Role Period No. of publications
1.  06456  PhD Simona Bohanec  Chemistry  Researcher  1999  63 
2.  09775  PhD Marjana Novič  Chemistry  Researcher  1998 - 1999  618 
3.  11760  PhD Marko Perdih  Chemistry  Researcher  1999  43 
4.  15991  PhD Marjan Vračko - Grobelšek  Chemistry  Researcher  1999  271 
5.  01359  PhD Jurij-Janez Zupan  Chemistry  Head  1997 - 1999  480 
Organisations (1)
no. Code Research organisation City Registration number No. of publications
1.  0104  National Institute of Chemistry  Ljubljana  5051592000  21,007 
Abstract
In this project theoretical aspects and practical applications of artificial neural networks are explored. In the theoretical part the emphasize is given to the problem of 2D maps of neural network weights and their interpretations. On the basis of this research we have shown that the arguments saying that, although quite good for making predictions as a nonlinear modelling tool, the ANNs are useless in the interpretation of the results they deliver. The close study of 2D maps of internal counter-propagation ANN weights has shown that logical rules in the form (''''if ... then'''') can be derived by overlaping these weight maps. From the application point of view various type of problems have been solved: from QSAR modelling of biologcal activities to clustering of archeological findings.
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