Machine-learning methods artificial neural network

These considerations provide an impetus for the development of fast, nonlinear, variable selection QSAR methods that can avoid the aforementioned problems of linear QSAR. Several nonlinear QSAR methods have been proposed in recent years. Most of these methods are based on either artificial neural network (ANN) (50, 61, 137-142) or machine learning techniques (65,143-145). Given that optimization of many parameters is involved in these techniques, the speed of the analysis is relatively slow. More recently. Hirst reported a simple and fast nonlinear QSAR method (146), in which the activity surface was generated from the activities of training set compounds based on some predefined mathematical function. 

These originate from the machine learning field and compare well and often exceed artificial neural networks for data modelling. The method prevents overtraining and does not require... 

Machine learning methods such as artificial neural networks are employed for both small molecules and protein stmcture prediction [35]. 

In this overview section, both traditional statistical methods and the more recent machine-learning methods are briefly surveyed. Excluded here is only the main tool for data analysis and data mining of catalytic materials, i.e., the application of artificial neural networks, to which two of the remaining chapters will be devoted. 

The success of support vector machine stimulates many computer scientists to search various new methods of machine learning on the basis of the spirit of statistical learning theory. In order to control or depress the overfitting of artificial neural networks, an effective method is to minimize the weights of ANN, just as the minimization of w p in support vector regression. Based on this idea, we can have weight decay ANN (WD-ANN). 

Artificial Intelligence in Chemistry Chemometrics Multivariate View on Chemical Problems Combinatorial Chemistry Design of Compounds for Physical Methods Genetic and Evolutionary Algorithms Machine Learning Techniques in Chemistry Neural Networks in Chemistry Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Protein Folding and Optimisation... 

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