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1. | EXECUTIVE SUMMARY AND CONCLUSIONS |
1.1. | What is materials informatics? |
1.2. | Overview of significant industry activity |
1.3. | Latest key news and developments |
1.4. | AI opportunities at every stage of materials design and development |
1.5. | Problems with materials science data |
1.6. | Key areas of algorithm advancements |
1.7. | Materials informatics players - categories |
1.8. | Conclusions and outlook for strategic approaches |
1.9. | Main players |
1.10. | Key partners and customers of external providers |
1.11. | Notable MI consortia |
1.12. | Project categories |
1.13. | Company Profiles - links to 24 IDTechEx company profiles |
2. | INTRODUCTION |
2.1. | Common abbreviations |
2.2. | What is materials informatics? |
2.3. | Materials informatics - why now? |
2.4. | What can ML/AI do in materials science? |
2.5. | Materials Informatics - category definitions |
2.6. | The broader informatics space in science and engineering |
2.7. | The broader informatics space in science and engineering |
2.8. | Key challenges for MI across the full materials spectrum |
2.9. | Closing-the-loop on traditional synthetic approaches |
2.10. | High Throughput Virtual Screening (HTVS) |
2.11. | Advantages of ML for chemistry and materials science - Acceleration |
2.12. | Advantages of ML for chemistry and materials science - Scoping and screening |
2.13. | Advantages of ML for chemistry and materials science - New species and relationships |
2.14. | Data infrastructures for chemistry and materials science |
3. | TECHNOLOGY ASSESSMENT |
3.1. | Overview |
3.1.1. | Inputs and outputs of materials informatics algorithms |
3.1.2. | What is needed for materials informatics? |
3.1.3. | Summary of technology approaches |
3.1.4. | Uncertainty in Experimental Data Undermines Analysis |
3.1.5. | QSAR and QSPR: The role of regression analysis |
3.2. | MI algorithms |
3.2.1. | Overview of MI algorithms |
3.2.2. | Descriptors and training a model |
3.2.3. | Automated feature selection |
3.2.4. | Exploitation vs Exploration |
3.2.5. | Types of MI algorithms - supervised vs unsupervised |
3.2.6. | Types of MI algorithms - typical supervised models |
3.2.7. | Types of MI algorithms - Bayesian optimization |
3.2.8. | Types of MI algorithms - unsupervised case study |
3.2.9. | Types of MI algorithms - generative vs discriminative |
3.2.10. | Types of MI algorithms - deep learning |
3.2.11. | Generative Models for Inorganic Compounds |
3.2.12. | How to work with small material datasets |
3.2.13. | Deep learning with small material datasets |
3.2.14. | Key areas of algorithm advancements |
3.3. | Establishing a data infrastructure |
3.3.1. | A data infrastructure is critical for MI |
3.3.2. | Developments targeted for chemical and materials science |
3.4. | External databases |
3.4.1. | Data repositories - organisations |
3.4.2. | Data repositories - trends |
3.4.3. | Leveraging data repositories |
3.4.4. | Text Extraction and Analysis |
3.4.5. | Data mining publications and patents |
3.4.6. | Annotating and extracting the relevant information |
3.5. | MI with physical experiments and characterisation |
3.5.1. | Achieving high-volumes of physical experimental data |
3.5.2. | High-throughput spectroscopy |
3.5.3. | In-situ spectroscopy developments |
3.6. | MI with computational materials science |
3.6.1. | Simulations for chemistry and materials science R&D |
3.6.2. | ICME and the role of machine learning |
3.6.3. | Generating and Using the Largest Computational Materials Science Database |
3.6.4. | Explorative Design Utilising Cloud-Based Simulation |
3.6.5. | The potential in leveraging quantum computing |
3.6.6. | Computation Autonomy for Materials Discovery |
3.7. | Autonomous labs |
3.7.1. | The future - fully autonomous labs |
3.7.2. | The future - "Chemputer" |
3.7.3. | A Chemputer to explore chemical space |
3.7.4. | Workflow management for laboratory automation |
3.7.5. | Autonomous High Throughput Experimentation |
3.7.6. | Commercial self-driving-laboratories |
3.7.7. | Mobile Autonomous Robot |
3.7.8. | Retrosynthesis through to robot execution |
3.7.9. | Three technology pillars to chemical autonomy |
4. | COMPANY ANALYSIS |
4.1. | Overview of significant industry activity |
4.2. | Latest key news and developments |
4.3. | Materials informatics players - categories |
4.4. | Conclusions and outlook for strategic approaches |
4.5. | Materials Informatics players - Overview |
4.6. | Key partners and customers of external providers |
4.7. | Partnerships with engineering simulation software |
4.8. | Funding raised by private companies |
4.9. | Significant market growth |
4.10. | Full player list - private companies |
4.11. | Main players |
4.12. | Full player list - public organisations |
4.13. | Support in building in-house capability |
4.14. | Taking the operation in-house |
4.15. | Commercial retrosynthesis predictors |
4.16. | Notable MI consortia |
4.17. | Public-private collaborations |
4.18. | Materials Genome Initiative (MGI) |
4.19. | Materials Genome Engineering (MGE) |
4.20. | Additional key initiatives and research centres around the world |
4.21. | Materials development via synthetic biology |
4.22. | COVID-19 and materials informatics (MI) |
4.23. | Sector-by-sector impact |
5. | APPLICATIONS AND CASE STUDIES |
5.1. | Case studies - overview |
5.2. | Market forecast |
5.3. | Materials informatics roadmap |
5.4. | Project categories |
5.5. | Materials informatics - market penetration by maturity |
5.6. | Microscopy: Accelerating process and synthetic uses |
5.7. | Improving the use of Synchrotron Light Sources |
5.8. | Aluminium and titanium alloys |
5.9. | Metallic glass alloys |
5.10. | Nickel-base superalloys |
5.11. | High-entropy alloys |
5.12. | Intermetallics |
5.13. | Coatings |
5.14. | Organic electronics - OLED |
5.15. | Organic electronics - RFID |
5.16. | Organic electronics - OPV |
5.17. | Organic electronics - beyond |
5.18. | Catalysts |
5.19. | Ionic Liquids |
5.20. | Superconductors |
5.21. | Toxic chemicals |
5.22. | Energy storage: Lithium-ion batteries |
5.23. | Polymers and composites |
5.24. | Polymer Informatics |
5.25. | Lubricants |
5.26. | Thermoelectrics |
5.27. | Organometallics |
5.28. | 2D materials |
5.29. | Nanofabrication |
5.30. | Quantum Dots |
5.31. | Other nanomaterials |
5.32. | Metal-insulator transition compounds |
5.33. | Light absorbers and solar cells |
5.34. | Perovskite photovoltaics |
5.35. | Self-assembled monolayers |
5.36. | Metamaterials |
6. | COMPANY PROFILES |
6.1. | Company Profiles - links to 24 IDTechEx company profiles |
Slides | 173 |
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Forecasts to | 2032 |
ISBN | 9781913899738 |