Evolving computer programs

The main mentor of GP is John Koza who originally intended to use evolutionary computing to actually evolve computer programs automatically (1992). 

Figure 7.23 Genetic programming was originally developed to evolve computer programs that can be represented hierarchically...

As computer programs evolve they become easier to use. Modem programs often communicate with the user in terms of a graphical interface, and many methods have become essential black box procedures if you can draw the molecule, you can also do the calculation. This effectively means that you no longer have to be a highly trained theoretician to run even quite sophisticated calculations. 

Genetic programming (GP) should be the Holy Grail of scientific computing, and indeed of many other sorts of problem solving. The goal of GP is not to evolve the solution to a problem, but to evolve a computer program that when executed will yield that solution. 

An alternative to quantitative analysis by ICP-MS is semiquantitative analysis, which is generally considered as a rapid multielement survey tool with accuracies in the range 30-50%. Semiquantitative analysis is based on the use of a predefined response table for all the elements and a computer program that can interpret the mass spectrum and correct spectral Interferences. This approach has been successfully applied to different types of samples. The software developed to perform semiquantitative analysis has evolved in parallel with the instrumentation and, today, accuracy values better than 10% have been reported by several authors, even competing with typical ones obtained by quantitative analysis. The development of a semiquantitative procedure for multielemental analysis with ICP-MS requires the evaluation of the molar response curve in the ICP-MS system (variation of sensitivity as a function of the mass of the measured isotope) [17]. Additionally, in the development of a reliable semiquantitative method, some mathematical approaches should be employed in order to estimate the ionisation conditions in the plasma, its use to correct for ionisation degrees and the correction of mass-dependent matrix interferences. 

According to the rate equation evolved below the experimental rate constant, by is equal to the product of the rate constant for the slowest step in the mechanism, by times a function of the concentration of methanol on the surface. A third computer program was devised that calculated from the experimental values of c, Ki, and F° the surface functions ... 

Since the way we carry out calculations evolves, it is necessary to go back and see if the new approaches still give satisfactory results for reactions studied some time ago. Ideally we want to have the current procedures coded into the computer programs written to automate NBT, so that the current procedure can be tested against examples of previously studied reactions to be sure that... 

The theory of the BE- and R-matrices serves as the theoretical foundation of computer programs for the deductive solution of a variety of chemical problems. Such programs are under development at our institute since 1971 (ref. 4). Our present generation of interactive problem-solving FORTRAN 77 programs for PCs evolved in the past three years from our earlier batch type PL/I programs for mainframe computers (ref. 12). 

Mobile phases that use three solvents are not a common occurrence and are needed only for very difficult problems. Also, developing three (or four) solvent mobile phases often require the use of computer programs. Therefore, the individual should evolve into using complex mobile phases as the experience with HPLC increases. 

Some data are entered into the model as "carried-only data, primarily for plotting using a subsequent computer program. However, as the model evolves, some of these carried-only data become input to the model itself or to adjunct calculations. 

So then, what is the role of these, sometimes discouraging, always ponderous, calculations Does it make sense to expend so much time, effort, and money in return for these hard-earned results Yes Already the impact of these calculations on inorganic, or organometallic chemistry has been sizeable. How will, or should, this field evolve If one looks to the history of organic computational chemistry then at least some partial answers to such questions can be formulated. The theory, the methodology, and the computer programs that implement both, will evolve, and... 

As computer programs evolve they become easier to use. Modem programs often communicate with the user in terms of a graphical interface, and many methods have... 

Bromaghin, J.F. and R.M. Engeman. 1989. Head to head comparison of SAS and ASTM-proposed probit computer programs. In Acjuatic Toxicology and Environmental Fate, Vol. 11, ASTM STP 1007. G.W. Suter and M.A. Lewis, Eds. American Society for Testing and Materials, Philadelphia, PA, pp. 303-307. Brooks, D.R., J. Collier, B.A. Mauer, J.D.H. Smith, and E.O. Wiley. 1989. Entropy and information in evolving biological systems. Biol. Philos. 4 407—432. 

Pena J, Hinchey MG, Resinas M, Sterritt R, Rash JL. 2007. Designing and managing evolving systems using a MAS product line approach. Sci Comput Program 66 71-86. 

A great many advanced techniques can be applied to complex molecules. We have introduced only a few of the most important ones here. As computers become faster and more powerful, as chemists evolve their understanding of what different pulse sequences can achieve, and as scientists write more sophisticated computer programs to control those pulse sequences and treat data, it will become possible to apply NMR spectroscopy to increasingly complex systems. 

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