Neural output layer

The next difference of the RBF2 is the presence of unidirectional bind between two neighboring neurons. It means, that the neuron memorizes the c center [x,y] of the previous neuron (not vice versa). This improvement is used in the training of the neural output layer. 

Figure 9-16. ArtiFicial neural network architecture with a two-layer design, compri ing Input units, a so-called hidden layer, and an output layer. The squares Inclosing the ones depict the bias which Is an extra weight (see Ref, [10 for further details),...

The predictive power of the CPG neural network was tested with Icavc-one-out cross-validation. The overall percentage of correct classifications was low, with only 33% correct classifications, so it is clear that there are some major problems regarding the predictive power of this model. First of all one has to remember that the data set is extremely small with only 11 5 compounds, and has a extremely high number of classes with nine different MOAs into which compounds have to be classified. The second task is to compare the cross-validated classifications of each MOA with the impression we already had from looking at the output layers. 

Figure 6 Schematic of a typical neural network training process. I-input layer H-hidden layer 0-output layer B-bias neuron.

Each set of mathematical operations in a neural network is called a layer, and the mathematical operations in each layer are called neurons. A simple layer neural network might take an unknown spectrum and pass it through a two-layer network where the first layer, called a hidden layer, computes a basis function from the distances of the unknown to each reference signature spectrum, and the second layer, called an output layer, that combines the basis functions into a final score for the unknown sample. 

A feedforward neural network brings together several of these little processors in a layered structure (Figure 9). The network in Figure 9 is fully connected, which means that every neuron in one layer is connected to every neuron in the next layer. The first layer actually does no processing it merely distributes the inputs to a hidden layer of neurons. These neurons process the input, and then pass the result of their computation on to the output layer. If there is a second hidden layer, the process is repeated until the output layer is reached. 

Artificial neural networks (ANN) are computing tools made up of simple, interconnected processing elements called neurons. The neurons are arranged in layers. The feed-forward network consists of an input layer, one or more hidden layers, and an output layer. ANNs are known to be well suited for assimilating knowledge about complex processes if they are properly subjected to input-output patterns about the process. 

Figure 5.3 Internal organisation of an artificial neural network. In general, there is a neuron per original variable in the input layer of neurons and all neurons are interconnected. The number of neurons in the output layer depends on the particular application (see text for details).

The neural networks where information flows from the input to the output layer are frequently termed feed-forward ANNs and they are by far the most often employed type in Analytical Chemistry they are considered here by default , so this term will not be mentioned again for brevity. 

Typically, a neural network consists of three layers of neurons, input, hidden and output layers, and of information flow channels between the neurons called interconnects (Figure 33). 

Figure 8.2 A motor neuron (a) and small artificial neural network (b). A neuron collects signals from other neurons via its dendrites. If the neuron is sufficiently activated, it sends a signal to other neurons via its axon. Artificial neural network are often grouped into layers. Data is entered through the input layer. It is processed by the neurons of the hidden layer and then fed to the neurons of the output layer. (Illustration of motor neuron from Life ART Collection Images 1989-2001 by Lippincott Williams Wilkins used by permission from SmartDraw.com.)...

Artificial neural networks often have a layered structure as shown in Figure 8.2 (b). The first layer is the input layer. The second layer is the hidden layer. The third layer is the output layer. Learning algorithms such as back-propagation that are described in many textbooks on neural networks (Kosko 1992 Rumelhart and McClelland 1986 Zell 1994) may be used to train such networks to compute a desired output for a given input. The networks are trained by adjusting the weights as well as the thresholds. 

Figure 8.4 Funt et al. (1996) transform the colors of the input image to rg-chromaticity space. The input layer of the neural network samples the triangular shaped region of the chromaticity space. The network consists of an input layer, a hidden layer, and an output layer. The two output neurons estimate the chromaticity of the illuminant.

Figure 8.14 Neural architecture of Usui and Nakauchi (1997). The architecture consists of four layers denoted by A, B, C, and D. The input image is fed into the architecture at the input layer. Layer D is the output layer. (Redrawn from Figure 8.4.1 (page 477) Usui S and Nakauchi S 1997 A neurocomputational model for colour constancy. In (eds. Dickinson C, Murray I and Carded D), John Dalton s Colour Vision Legacy. Selected Proceedings of the International Conference, Taylor Francis, London, pp. 475-482, by permission from Taylor Francis Books, UK.)...

Fig. 2. Structure of an artificial neural network. The network consists of three layers the input layer, the hidden layer, and the output layer. The input nodes take the values of the normalized QSAR descriptors. Each node in the hidden layer takes the weighted sum of the input nodes (represented as lines) and transforms the sum into an output value. The output node takes the weighted sum of these hidden node values and transforms the sum into an output value between 0 and 1.

A neural network consists of many processing elements joined together. A typical network consists of a sequence of layers with full or random connections between successive layers. A minimum of two layers is required the input buffer where data is presented and the output layer where the results are held. However, most networks also include intermediate layers called hidden layers. An example of such an ANN network is one used for the indirect determination of the Reid vapor pressure (RVP) and the distillate boiling point (BP) on the basis of 9 operating variables and the past history of their relationships to the variables of interest (Figure 2.56). 

The earliest neural network attempt for protein tertiary structure prediction was done by Bohr et al. (1990). They predicted the binary distance constraints for the C-a atoms in protein backbone using a standard three-layer back-propagation network and BIN20 sequence encoding method for 61-amino acid windows. The output layer had 33 units, three for the 3-state secondary structure prediction, and the remaining to measure the distance constraints between the central amino acid and the 30 preceding residues. 

The basic information of protein tertiary structural class can help improve the accuracy of secondary structure prediction (Kneller et al., 1990). Chandonia and Karplus (1995) showed that information obtained from a secondary structure prediction algorithm can be used to improve the accuracy for structural class prediction. The input layer had 26 units coded for the amino acid composition of the protein (20 units), the sequence length (1 unit), and characteristics of the protein (5 units) predicted by a separate secondary structure neural network. The secondary structure characteristics include the predicted percent helix and sheet, the percentage of strong helix and sheet predictions, and the predicted number of alterations between helix and sheet. The output layer had four units, one for each of the tertiary super classes (all-a, all-p, a/p, and other). The inclusion of the single-sequence secondary structure predictions improved the class prediction for non-homologous proteins significantly by more than 11%, from a predictive accuracy of 62.3% to 73.9%. 

---