Jp. Braga et al., Hopfield neural network model for calculating the potential energy function from second virial data, CHEM PHYS, 260(3), 2000, pp. 347-352
The calculation of the intermolecular potential from the second virial coef
ficient is treated here by using a Hopfield neural network model. From simu
lated data for the prototype system HeNe, the repulsive potential was obtai
ned with a desired accuracy. The algorithm used here is general, as it can
handle noise in the experimental data and, a neural network of higher dimen
sion can be easily constructed. Although the inversion of the short-range p
art of the potential was obtained in the present work, the Hopfield neural
network under consideration can equally be used to invert virial data to gi
ve the long-range part of the potential. The convergence of the states of t
he neuron and the accuracy of the inverted potential is also discussed. (C)
2000 Elsevier Science B.V. All rights reserved.