Pattern Recognition and Machine Learning

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and acting on these with theR{·}operator, we obtain expressions for the elements
of the vectorvTH



= R{δk}zj+δkR{zj} (5.110)



= xiR{δj}. (5.111)

The implementation of this algorithm involves the introduction of additional
variablesR{aj},R{zj}andR{δj}for the hidden units andR{δk}andR{yk}
for the output units. For each input pattern, the values of these quantities can be
found using the above results, and the elements ofvTHare then given by (5.110)
and (5.111). An elegant aspect of this technique is that the equations for evaluating
vTHmirror closely those for standard forward and backward propagation, and so the
extension of existing software to compute this product is typically straightforward.
If desired, the technique can be used to evaluate the full Hessian matrix by
choosing the vectorvto be given successively by a series of unit vectors of the
form(0, 0 ,..., 1 ,...,0)each of which picks out one column of the Hessian. This
leads to a formalism that is analytically equivalent to the backpropagation procedure
of Bishop (1992), as described in Section 5.4.5, though with some loss of efficiency
due to redundant calculations.

5.5 Regularization in Neural Networks

The number of input and outputs units in a neural network is generally determined
by the dimensionality of the data set, whereas the numberMof hidden units is a free
parameter that can be adjusted to give the best predictive performance. Note thatM
controls the number of parameters (weights and biases) in the network, and so we
might expect that in a maximum likelihood setting there will be an optimum value
ofMthat gives the best generalization performance, corresponding to the optimum
balance between under-fitting and over-fitting. Figure 5.9 shows an example of the
effect of different values ofMfor the sinusoidal regression problem.
The generalization error, however, is not a simple function ofM due to the
presence of local minima in the error function, as illustrated in Figure 5.10. Here
we see the effect of choosing multiple random initializations for the weight vector
for a range of values ofM. The overall best validation set performance in this
case occurred for a particular solution havingM=8. In practice, one approach to
choosingMis in fact to plot a graph of the kind shown in Figure 5.10 and then to
choose the specific solution having the smallest validation set error.
There are, however, other ways to control the complexity of a neural network
model in order to avoid over-fitting. From our discussion of polynomial curve fitting
in Chapter 1, we see that an alternative approach is to choose a relatively large value
forMand then to control complexity by the addition of a regularization term to the
error function. The simplest regularizer is the quadratic, giving a regularized error
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