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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. | Market forecast |
1.14. | Company Profiles |
2. | INTRODUCTION |
2.1. | What is materials informatics? |
2.2. | Materials informatics - Why now? |
2.3. | What can ML/AI do in materials science? |
2.4. | Materials Informatics - Category definitions |
2.5. | The broader informatics space in science and engineering |
2.6. | Key challenges for MI across the full materials spectrum |
2.7. | Closing the loop on traditional synthetic approaches |
2.8. | High Throughput Virtual Screening (HTVS) |
2.9. | Advantages of ML for chemistry and materials science - Acceleration |
2.10. | Advantages of ML for chemistry and materials science - Scoping and screening |
2.11. | Advantages of ML for chemistry and materials science - Scoping and screening (2) |
2.12. | Advantages of ML for chemistry and materials science - New species and relationships |
2.13. | 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 (1) |
3.1.6. | QSAR and QSPR: The role of regression analysis (2) |
3.2. | MI algorithms |
3.2.1. | Overview of MI algorithms |
3.2.2. | Descriptors and training a model |
3.2.3. | Types of MI algorithms - Supervised vs unsupervised |
3.2.4. | Problem classes in supervised and unsupervised learning |
3.2.5. | Reinforcement learning: Learning by trial and error |
3.2.6. | Describing materials to a computer |
3.2.7. | Automated feature selection |
3.2.8. | Exploitation vs exploration: Use what you know or look into new areas? |
3.2.9. | Pure exploitation vs epsilon-greedy policies in materials informatics |
3.2.10. | Active learning and MI: Choosing experiments to maximize improvement |
3.2.11. | Supervised learning models: "More sophisticated" is not always better |
3.2.12. | Bayesian optimization: A versatile tool in machine learning |
3.2.13. | Genetic algorithms: Mimicking natural selection |
3.2.14. | Unsupervised learning case study - Mapping phases |
3.2.15. | Generative vs discriminative algorithms - Explaining vs labelling |
3.2.16. | Generative algorithms in practice: Case study |
3.2.17. | Deep learning: Imitating the brain |
3.2.18. | Deep learning: Types of neural network |
3.2.19. | Deep learning: An example in MI |
3.2.20. | Generative models for inorganic compounds (I) |
3.2.21. | Generative models for inorganic compounds (II): Generative adversarial networks |
3.2.22. | How to work with small material datasets |
3.2.23. | Deep learning with small material datasets |
3.2.24. | 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 - Organizations |
3.4.2. | Leveraging data repositories |
3.4.3. | Text extraction and analysis |
3.4.4. | ChemDataExtractor V1.0: Data mining publications and patents |
3.4.5. | ChemDataExtractor V2.0: Mining relational data |
3.4.6. | Annotating and extracting the relevant information: The commercial space |
3.5. | MI with physical experiments and characterization |
3.5.1. | Achieving high-volumes of physical experimental data |
3.5.2. | Achieving high-volumes of physical experimental data (2) |
3.5.3. | High-throughput spectroscopy |
3.5.4. | 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. | Density functional theory (DFT) - Quantum mechanical modelling for CAMD |
3.6.3. | Simulating matter across the length scale continuum: multiscale modelling |
3.6.4. | ICME and the role of machine learning |
3.6.5. | ICME: Why is it important? |
3.6.6. | QuesTek Innovations and ICME: from service to SaaS |
3.6.7. | Thermo-Calc and CompuTherm: ICME software provision and QuesTek collaboration |
3.6.8. | Generating and using the largest computational materials science database |
3.6.9. | Explorative design utilizing cloud-based simulation |
3.6.10. | The potential in leveraging quantum computing |
3.6.11. | 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. | DeepMatter and the Chemputer |
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 robots in academia |
3.7.8. | Gearu: commercializing mobile autonomous robotic scientists |
3.7.9. | Retrosynthesis through to robot execution |
3.7.10. | Technology pillars for 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. | Conclusions and outlook for strategic approaches |
4.6. | Materials informatics players - overview |
4.7. | Key partners and customers of external providers |
4.8. | Partnerships with engineering simulation software |
4.9. | Funding raised by private companies |
4.10. | The MI industry is in a growth phase |
4.11. | Signs of growth from major players |
4.12. | Lists of MI players |
4.13. | Full player list - Commercial companies (confirmed operational) |
4.14. | Full player list - Commercial companies (confirmed and likely industry leavers) |
4.15. | Company Profiles |
4.16. | Main players |
4.17. | Full player list - Public organizations (I) |
4.18. | Full player list - Public organizations (II) |
4.19. | Taking the operation in-house |
4.20. | Offering in-housed operations as a service |
4.21. | Taking the operation in-house: What needs to happen first? |
4.22. | Enthought: Digital transformation in scientific/engineering R&D |
4.23. | Retrosynthesis prediction: "Can I make this compound?" |
4.24. | Commercial retrosynthesis predictors |
4.25. | Notable MI consortia (1) - NIMS and Materials Open Platforms |
4.26. | Notable MI consortia (2) - Toyota Research Institute and university collaboration |
4.27. | Notable MI consortia (3) - The Global Acceleration Network |
4.28. | Notable MI consortia (4) - IBM collaborations |
4.29. | Notable MI consortia (5): ChiMaD and the CMD Network |
4.30. | Public-private collaborations |
4.31. | Materials Genome Initiative (MGI) |
4.32. | Materials Genome Engineering (MGE) |
4.33. | Additional key initiatives and research centres around the world |
4.34. | Materials development via synthetic biology |
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. | Aluminum 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 |
5.15. | Organic electronics - RFID |
5.16. | Organic electronics - OPV |
5.17. | Organic electronics - Emerging areas |
5.18. | Catalysts (1) |
5.19. | Catalysts (2) |
5.20. | Catalysts (3) |
5.21. | Ionic liquids |
5.22. | Superconductors |
5.23. | Toxic chemicals and toxicity prediction |
5.24. | Energy storage: Lithium-ion batteries |
5.25. | Polymers and composites |
5.26. | Polymer Informatics |
5.27. | Lubricants and related areas |
5.28. | Thermoelectrics |
5.29. | Organometallics |
5.30. | 2D materials |
5.31. | Nanofabrication |
5.32. | Quantum Dots |
5.33. | Other nanomaterials |
5.34. | Metal-insulator transition compounds |
5.35. | Light absorbers and solar cells |
5.36. | Perovskite photovoltaics |
5.37. | Self-assembled monolayers |
5.38. | Metamaterials |
6. | COMPANY PROFILES |
6.1. | Alchemy Cloud |
6.2. | Ansatz AI |
6.3. | Citrine Informatics (2020) |
6.4. | Citrine Informatics (2022) |
6.5. | Cynora |
6.6. | Elix, Inc |
6.7. | Enthought |
6.8. | Exponential Technologies |
6.9. | Fluence Analytics |
6.10. | Intellegens (2019) |
6.11. | Intellegens (2020) |
6.12. | Kebotix (2020) |
6.13. | Kebotix (2022) |
6.14. | Kyulux |
6.15. | MaterialsIn |
6.16. | Materials Zone (2020) |
6.17. | Materials Zone (2022) |
6.18. | Matmerize |
6.19. | META |
6.20. | OTI Lumionics |
6.21. | Phaseshift Technologies |
6.22. | Polymerize |
6.23. | QuesTek Innovations LLC |
6.24. | Schrödinger |
6.25. | Stoicheia |
6.26. | Uncountable (2020) |
6.27. | Uncountable (2022) |
6.28. | Xinterra |
6.29. | Zymergen |
スライド | 205 |
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フォーキャスト | 2033 |
ISBN | 9781915514332 |