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.
['M.B. de Almeida', 'J. C. Belchior', 'J. P. Braga', 'A.P. Braga']
Artificial neural networks applied to theoretical chemistry