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Artificial neural networks applied to odor classification for chemical compounds

✍ Scribed by Xin-Hua Song; Zhuo Chen; Ru-Qin Yu


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
631 KB
Volume
17
Category
Article
ISSN
0097-8485

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An artificial neural network (ANN) method for the prediction of force constants of chemical bonds in large, polyatomic molecules was developed. The force constant information evaluated is to be used for generating accurate estimates of the Hessian used in Newton-Raphson-type ab initio molecular stru