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Artificial neural networks applied to theoretical chemistry

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4 Author(s)
de Almeida, M.B. ; Dept. de Engenharia Eletronica, Univ. Fed. de Minas Gerais, Belo Horizonte, Brazil ; Belchior, J.C. ; Braga, J.P. ; Braga, A.P.

Artificial neural networks are used to invert the potential energy function for diatomic molecules. The latter was based on radial basis function technique. Fifteen diatomic systems were used and leave-three-out for testing the learning procedure. The relative average error of the inverted potential compared against the exact one is about 5% which is considered to be satisfactory

Published in:

Neural Networks, 1998. Proceedings. Vth Brazilian Symposium on

Date of Conference:

9-11 Dec 1998