Soft Computing Approaches in Chemistry

摘要: Application of Evolutionary Algorithms to Combinatorial Library Design.- 1 Introduction.- 2 Overview a Genetic Algorithm.- 3 De Novo 4 Synthesis.- 5 6 Reactant Versus Product Based 7 Reactant-Based 8 Product-Based 9 Library-Based Designs.- 10 Designing Libraries on Multiple Properties.- 11 Conclusion.- References.- Clustering Large Data Sets in the Life Sciences.- The Grouping Problem.- Unsupervised Algorithms.- Supervised Evaluation Results.- Interpretation Algorithm refinement complex Mossbauer Spectra.- Theoretical.- Experimental.- Discussion.- Conclusions.- Soft Computing, Molecular Orbital, and Functional Theory Design Safe Chemicals.- Computational Methods.- Neural Network Approach.- Feed-Forward Architecture.- Azo Dye Database.- Concluding Remarks.- Acknowledgement.- Fuzzy Logic Classification Techniques.- Sets.- Case Studies Further Reading.- Artificial Networks, Biochemical Engineering.- Reasoning Temperature Control Sake Mashing Process.- Acknowledgements.- for Geometry Optimization Clusters Nanoparticles.- Introduction: Cluster Modeling.- Applications GAs Optimization.- Birmingham Program.- New Remarks Future Directions.- Real-Time Monitoring Environmental Pollutants Workplace Using Networks FTIR Spectroscopy.- Detection Pollutants.- Limitations Potential Advantages Analysis IR Spectral Recognition.- Network.- Factors Influencing Performance.- Comparison Two Three Layer A Spectrum Mixture Compounds.- Recognition TLV Determination.- Quantitative Analysis.- Evolution Production Rules On-line Phenol-Formaldehyde Resin Plants.- Chemistry Modelling.- Simulation Chemical Reactions.- Model Comparison.- Automated Industrial Systems.- Program Development.- Comment.- Novel Approach QSPR/QSAR Structures.- Recursive QSPR/QSAR.- Representational Issues.- QSPR Alkanes.- QSAR Benzodiazepines.- Appendix.- Hybrid Modeling Kinetics Methanol Networks.- Feature Selection.- Synthesis Kinetics.- Appendix - Analytical synthesis kinetics.- About Editors.- List Contributors.