Introduction to multi-layer feed-forward neural networks

Basic definitions concerning the multi-layer feed-forward neural networks are given. The back-propagation training algorithm is explained. Partial derivatives of the objective function with respect to the weight and threshold coefficients are derived. These derivatives are valuable for an adaptation process of the considered neural network. Training and generalisation of multi-layer feed-forward neural networks are discussed. Improvements of the standard back-propagation algorithm are reviewed. Example of the use of multi-layer feed-forward neural networks for prediction of carbon-13 NMR chemical shifts of alkanes is given. Further applications of neural networks in chemistry are reviewed. Advantages and disadvantages of multi layer feed-forward neural networks are discussed. (C) 1997 Elsevier Science B.V.