Soft Computing Approaches in Chemistry
Springer Berlin (Verlag)
978-3-540-00245-1 (ISBN)
Application of Evolutionary Algorithms to Combinatorial Library Design.- 1 Introduction.- 2 Overview of a Genetic Algorithm.- 3 De Novo Design.- 4 Combinatorial Synthesis.- 5 Combinatorial Library Design.- 6 Reactant Versus Product Based Library Design.- 7 Reactant-Based Combinatorial Library Design.- 8 Product-Based Combinatorial Library Design.- 9 Library-Based Designs.- 10 Designing Libraries on Multiple Properties.- 11 Conclusion.- References.- Clustering of Large Data Sets in the Life Sciences.- 1 Introduction.- 2 The Grouping Problem.- 3 Unsupervised Algorithms.- 4 Supervised Algorithms.- 5 Evaluation of Clustering Results.- 6 Interpretation of Clustering Results.- 7 Conclusion.- References.- Application of a Genetic Algorithm to the refinement of complex Mössbauer Spectra.- 1 Introduction.- 2 Theoretical.- 3 Experimental.- 4 Results.- 5 Discussion.- 6 Conclusions.- References.- Soft Computing, Molecular Orbital, and Functional Theory in the Design of Safe Chemicals.- 1 Introduction.- 2 Computational Methods.- 3 Neural Network Approach.- 4 Feed-Forward Neural Network Architecture.- 5 Azo Dye Database.- 6 Concluding Remarks.- Acknowledgement.- References.- Fuzzy Logic and Fuzzy Classification Techniques.- 1 Introduction.- 2 Fuzzy Sets.- 3 Case Studies of Fuzzy Classification Techniques.- 4 Conclusion.- References.- Further Reading.- Application of Artificial Neural Networks, Fuzzy Neural Networks, and Genetic Algorithms to Biochemical Engineering.- 1 Introduction.- 2 Application of Fuzzy Reasoning to the Temperature Control of the Sake Mashing Process.- 3 Conclusion.- Acknowledgements.- References.- Genetic Algorithms for the Geometry Optimization of Clusters and Nanoparticles.- 1 Introduction: Clusters and Cluster Modeling.- 2 Overview of Applications of GAs forCluster Geometry Optimization.- 3 The Birmingham Cluster Genetic Algorithm Program.- 4 Applications of the Birmingham Cluster Genetic Algorithm Program.- 5 New Techniques.- 6 Concluding Remarks and Future Directions.- Acknowledgements.- References.- Real-Time Monitoring of Environmental Pollutants in the Workplace Using Neural Networks and FTIR Spectroscopy.- 1 Introduction.- 2 FTIR in the Detection of Pollutants.- 3 The Limitations of FTIR Spectra.- 4 Potential Advantages of Neural Network Analysis of IR Spectra.- 5 Application of the Neural Network to IR Spectral Recognition.- 6 Spectral Interpretation Using the Neural Network.- 7 Factors Influencing Network Performance.- 8 Comparison of Two and Three Layer Networks for Spectral Recognition.- 9 A Network for Analysis of the Spectrum of a Mixture of Two Compounds.- 10 Networks for Spectral Recognition and TLV Determination.- 11 Networks for Quantitative Spectral Analysis.- References.- Genetic Algorithm Evolution of Fuzzy Production Rules for the On-line Control of Phenol-Formaldehyde Resin Plants.- 1 Introduction.- 2 Resin Chemistry and Modelling.- 3 Simulation of Chemical Reactions.- 4 Model Comparison.- 5 Automated Control in Industrial Systems.- 6 Program Development.- 7 Comment.- References.- A Novel Approach to QSPR/QSAR Based on Neural Networks for Structures.- 1 Introduction.- 2 Recursive Neural Networks in QSPR/QSAR.- 3 Representational Issues.- 4 QSPR Analysis of Alkanes.- 5 QSAR Analysis of Benzodiazepines.- 6 Discussion.- 7 Conclusions.- References.- A Appendix.- Hybrid Modeling of Kinetics for Methanol Synthesis.- 1 Introduction.- 2 Neural Networks.- 3 Hybrid Modeling.- 4 Feature Selection.- 5 Modeling of Methanol Synthesis Kinetics.- 6 Conclusions.- A Appendix - Analytical Model of Methanol synthesiskinetics.- Acknowledgements.- References.- About the Editors.- List of Contributors.
Erscheint lt. Verlag | 11.3.2003 |
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Reihe/Serie | Studies in Fuzziness and Soft Computing |
Zusatzinfo | X, 320 p. 73 illus. |
Verlagsort | Berlin |
Sprache | englisch |
Maße | 155 x 235 mm |
Gewicht | 634 g |
Themenwelt | Technik ► Elektrotechnik / Energietechnik |
Schlagworte | Artificial Neural Network • Base • Bioinformatics • chemical reaction • Chemische Technik • Cognition • Complexity • Evolution • evolutionary algorithm • Fuzzy Logic • Fuzzy Sets • Genetic algorithms • Knowledge • Modeling • neural network • Optimization • Simulation • Soft Computing |
ISBN-10 | 3-540-00245-6 / 3540002456 |
ISBN-13 | 978-3-540-00245-1 / 9783540002451 |
Zustand | Neuware |
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