Evolutionary optimisation technique

The boundaries to AI, within which evolutionary optimisers He, are woolly, and this may make it appear a mysterious subject to those who are unfamiliar with it even those whose research lies in AI find it hard to agree on the precise boundaries to the field. It encompasses a large family of algorithms, from neural networks and knowledge-based systems to those within evolutionary computing. Almost every major AI technique is now used within chemistry (Table 1), and in an increasing number of cases, AI is the method of choice. 

Genetic programming [137] is an evolutionary technique which uses the concepts of Darwinian selection to generate and optimise a desired computational function or mathematical expression. It has been comprehensively studied theoretically over the past few years, but applications to real laboratory data as a practical modelling tool are still rather rare. Unlike many simpler modelling methods, GP model variations that require the interaction of several measured nonlinear variables, rather than requiring that these variables be orthogonal. 

Although the use of evolutionary computing within science is still in its early stages, scientific applications are already notable for their diversity. Evolutionary methods have been used to optimise the geometry of molecules, the shape of propellers, the properties of polymers and the order in which chemicals are produced in industrial flow fines. They have been used in the study of oil extraction, the natural degradation of toxic chemicals in the environment, spectral deconvolution, the interpretation of microwave spectra and in a wide range of other areas. The chapters that follow provide further illustration of the potential of these intriguing and versatile techniques. 

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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