Informatics for Materials Science and Engineering

Preface: A Reading Guide

Acknowledgment

Chapter 1. Materials Informatics: An Introduction

1 The What and Why of Informatics

2 Learning from Systems Biology: An “Omics” Approach to Materials Design

3 Where Do We Get the Information?

4 Data Mining: Data-Driven Materials Research

References

Chapter 2. Data Mining in Materials Science and Engineering

1 Introduction

2 Analysis Needs of Science Applications

3 The Scientific Data-Mining Process

4 Image Analysis

5 Dimension Reduction

6 Building Predictive and Descriptive Models

7 Further Reading

Acknowledgments

References

Chapter 3. Novel Approaches to Statistical Learning in Materials Science

1 Introduction

2 The Supervised Binary Classification Learning Problem

3 Incorporating Side Information

4 Conformal Prediction

5 Optimal Learning

6 Optimal Uncertainty Quantification

7 Clustering Including Statistical Physics Approaches

8 Materials Science Example: The Search for New Piezoelectrics

9 Conclusion

10 Further Reading

Acknowledgments

References

Chapter 4. Cluster Analysis: Finding Groups in Data

1 Introduction

2 Unsupervised Learning

3 Different Clustering Algorithms and their Implementations in R

4 Validations of Clustering Results

5 Rank Aggregation of Clustering Results

6 Further Reading

Acknowledgments

References

Chapter 5. Evolutionary Data-Driven Modeling

1 Preamble

2 The Concept of Pareto Tradeoff

3 Evolutionary Neural Net and Pareto Tradeoff

4 Selecting the Appropriate Model in EvoNN

5 Conventional Genetic Programming

6 Bi-Objective Genetic Programming

7 Analyzing the Variable Response in EvoNN and BioGP

8 An Application in the Materials Area

9 Further Reading

References

Chapter 6. Data Dimensionality Reduction in Materials Science

1 Introduction

2 Dimensionality Reduction: Basic Ideas and Taxonomy

3 Dimensionality Reduction Methods: Algorithms, Advantages, and Disadvantages

4 Dimensionality Estimators

5 Software

6 Analyzing Two Material Science Data Sets: Apatites and Organic Solar Cells

7 Further Reading

References

Chapter 7. Visualization in Materials Research: Rendering Strategies of Large Data Sets

1 Introduction

2 Graphical Tools for Data Visualization: Case Study for Combinatorial Experiments

3 Interactive Visualization: Querying Large Imaging Data Sets

4 Suggestions for Further Reading

Acknowledgments

References

Chapter 8. Ontologies and Databases – Knowledge Engineering for Materials Informatics

1 Introduction

2 Ontologies

3 Databases

4 Conclusions and Further Reading

References

Websites

Chapter 9. Experimental Design for Combinatorial Experiments

1 Introduction

2 Standard Design of Experiments (DOE) Methods

3 Mixture (Formulation) Designs

4 Compound Designs

5 Restricted Randomization, Split-Plot, and Related Designs

6 Evolutionary Designs

7 Designs for Determination of Kinetic Parameters

8 Other Methods

9 Gradient Spread Designs

10 Looking Forward

References

Chapter 10. Materials Selection for Engineering Design

1 Introduction

2 Systematic Selection

3 Material Indices

4 Using Charts to Explore Material Properties

5 Practical Materials Selection: Tradeoff Methods

6 Material Substitution

7 Vectors for Material Development

8 Conclusions and Suggested Further Reading

References

Chapter 11. Thermodynamic Databases and Phase Diagrams

1 Introduction

2 Thermodynamic Databases

3 Examples of Phase Diagrams

References

Chapter 12. Towards Rational Design of Sensing Materials from Combinatorial Experiments

1 Introduction

2 General Principles of Combinatorial Materials Screening

3 Opportunities for Sensing Materials

4 Designs of Combinatorial Libraries of Sensing Materials

5 Optimization of Sensing Materials Using Discrete Arrays

6 Optimization of Sensing Materials Using Gradient Arrays

7 Summary and Outlook

8 Further Reading

Acknowledgments

References

Chapter 13. High-Performance Computing for Accelerated Zeolitic Materials Modeling

1 Introduction

2 GPGPU-Based Genetic Algorithms

3 Standard Optimization Benchmarks

4 Fast Generation of Four-Connected 3D Nets for Modeling Zeolite Structures

5 Real Zeolite Problem

6 Further Reading

References

Chapter 14. Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching

1 Introduction

2 Intuitive Approach to Correlations

3 Genetic Programming for Symbolic Regression

4 Constitutive Relations Via Genetic Programming

5 Further Reading

Acknowledgments

References

Chapter 15. Informatics for Crystallography: Designing Structure Maps

1 Introduction

2 Structure Map Design for Complex Inorganic Solids Via Principal Component Analysis

3 Structure Map Design for Intermetallics Via Recursive Partioning

4 Further Reading

References

Chapter 16. From Drug Discovery QSAR to Predictive Materials QSPR: The Evolution of Descriptors, Methods, and Models

1 Historical Perspective

2 The Science of Mqspr: Choice and Design of Material Property Descriptors

3 Mathematical Methods for QSPR/QSAR/MQSPR

4 Integration of Physical and MQSPR Models for Nanocomposite Materials Modeling

5 The Future of Materials Informatics Applications

References

Chapter 17. Organic Photovoltaics

1 Chemical Space, Energy Sources, and the Clean Energy Project

2 The Molecular Library

3 Merit Figures for Organic Photovoltaics

4 Descriptors for Organic Photovoltaics

5 Predictions from Cheminformatics

6 Conclusions

Acknowledgments

References

Chapter 18. Microstructure Informatics

1 Introduction

2 Microstructure Quantification Using Higher-Order Spatial Correlations

3 Objective Reduced-Order Representation of Microstructure

4 Data Science-Enabled Formulation of Structure–Property–Processing (SPP) Linkages

5 Computationally Efficient Scale-Bridging for Multiscale Materials Modeling

6 Further Reading

Acknowledgments

References

Chapter 19. Artworks and Cultural Heritage Materials: Using Multivariate Analysis to Answer Conservation Questions

1 Rock Art Petroglyphs Examined with Reflectance NIR Spectroscopy and PCA

2 Adhesives Study of Cypriot Pottery Collection with FTIR Spectroscopy and PCA

3 Egyptian Sarcophagus Examined with ToF-SIMS, XANES, and PCA

4 Attribution Studies of an Italian Renaissance Painting: ESEM Imaging

5 Ochre Pigments Imaged Using Synchrotron XRF

6 General Summary and Conclusions

References

Chapter 20. Data Intensive Imaging and Microscopy: A Multidimensional Data Challenge

1 Introduction

2 Chemical Imaging in Materials Science: Linking Signal and Spatial Domains

3 Contrast Mining in Spectroscopy: Tracking Processing–Property Relationships

4 Further Reading

References

Index