Liao Artificial Intelligence in Chemistry and Chemical Engineering

From Basics to Practical Exercises
1. Auflage 2026
ISBN: 978-3-527-85203-1
Verlag: Wiley-VCH
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 543 Seiten, E-Book

Integrate AI into chemical research through structured tutorials and exercises
 
Chemists adopting AI methods need discipline-specific training beyond generic introductions. Artificial Intelligence in Chemistry and Chemical Engineering: From Basics to Practical Exercises provides a step-by-step tutorial guiding researchers through AI, automation, data science, and cheminformatics. Progressing from foundational concepts to advanced applications, hands-on exercises and real-world case studies enable direct application to ongoing research programs.
 
Coverage spans AI reaction prediction models, automated high-throughput synthesis platforms, and chemical reaction big data systems. The book addresses ethical implications and regulatory considerations for AI deployment in chemistry.
 
Readers will also find:
 
* Foundational machine learning concepts tailored specifically for practitioners working in chemistry and chemical engineering research disciplines
* Detailed tutorials on building and utilizing chemical reaction big data systems for accelerating discovery and optimizing workflows
* Real-world case studies demonstrating how AI-driven approaches solve specific challenges in organic synthesis and molecular science
* Discussion of potential misuse scenarios and regulatory frameworks to navigate responsible AI integration in laboratory settings
* Practical guidance on constructing next-generation automated high-throughput synthesis platforms for efficient experimental design and execution
 
Designed for organic, physical, theoretical, medicinal, analytical, pharmaceutical, and environmental chemists, as well as materials scientists, chemical engineers, and computer scientists, this book delivers the structured training required to apply AI methods directly to chemical research and industrial practice.

Autoren/Hrsg.

Liao, Kuangbiao

Inhaltsverzeichnis

CHAPTER 1: INTRODUCTION TO AI IN CHEMISTRY
1. Overview of Artificial Intelligence
2. Relevance of AI in Chemistry
3. Current Trends and Future Directions
 
CHAPTER 2: FUNDAMENTALS OF AI AND MACHINE LEARNING
1. Introduction to AI and Machine Learning
2. Neural Networks and Deep Learning
3. Practical Applications in Chemistry
4. Integration with Automation and Robotics
5. Ethical and Regulatory Considerations
 
CHAPTER 3: DATA SCIENCE FOR CHEMISTS
1. Introduction to Data Science
2. Chemical Databases and Resources
3. Advanced Data Science Techniques
4. Data Management and Ethics
5. Case Studies and Real-World Applications
6. Future Directions and Challenges
 
CHAPTER 4: CHEMINFORMATICS
1. Introduction
2. Overview of Cheminformatics
3. Molecular Representations and Descriptors
4. Feature Selection and Extraction
5. Case Studies and Real-World Applications
6. Future Directions and Challenges
 
CHAPTER 5: INTEGRATING AUTOMATION TOOLS
1. Automation Hardware and Software
2. Practical Integration
3. Future of Automation in Chemistry
4. Case Studies and Real-World Applications
5. Future Directions and Challenges
 
CHAPTER 6: PREDICTIVE MODELING IN CHEMISTRY
1. Introduction to Predictive Modeling
2. Theoretical Foundations
3. Data Preparation and Preprocessing
4. Model Building and Validation
5. Advanced Techniques and Tools
6. Tools and Software for Predictive Modeling
7. Future Directions and Challenges
 
CHAPTER 7: CHEMICAL SYNTHESIS, PROCESS OPTIMIZATION, AND AUTOMATION
1. Reaction Prediction
2. Reaction Discovery
3. Process Optimization
4. Automation in Labs
5. Case Studies and Real-World Applications
6. Future Directions and Challenges
 
CHAPTER 8: MOLECULAR MODELING AND DESIGN
1. Basics and Importance
2. Techniques
3. Machine Learning in Molecular Modeling
4. Applications in Drug Discovery
5. Molecular Docking
6. De Novo Design
7. Case Studies and Real-World Applications
8. Future Directions and Challenges
 
CHAPTER 9: MATERIALS DISCOVERY AND DESIGN
1. AI in Materials Science
2. Successful Examples
3. Case Studies and Real-World Applications
4. Future Directions and Challenges
 
CHAPTER 10: ANALYTICAL CHEMISTRY
1. AI for Data Interpretation
2. Spectroscopy and Chromatography
3. Case Studies and Real-World Applications
4. Future Directions and Challenges
 
CHAPTER 11: ENVIRONMENTAL CHEMISTRY
1. Pollution Monitoring
2. Green Chemistry
3. Case Studies and Real-World Applications
4. Future Directions and Challenges
 
CHAPTER 12: AI IN CHEMICAL ENGINEERING
1. Introduction to AI in Chemical Engineering
2. Process Design and Optimization
3. Control Systems and Automation
4. Fault Detection and Maintenance
5. AI in Supply Chain Management
6. Sustainability and Environmental Impact
7. Case Studies and Real-World Applications
8. Future Directions and Challenges
 
CHAPTER 13: AI IN CHEMICAL EDUCATION AND TRAINING
1. Introduction to AI in Chemical Education
2. Personalized Learning and Tutoring
3. Virtual Laboratories and Simulations
4. Automated Assessment and Feedback
5. AI-Enhanced Collaborative Learning
6. AI in Curriculum Development and Optimization
7. Case Studies and Real-World Applications
8. Future Directions and Challenges
 
CHAPTER 14. PRACTICAL EXERCISES AND PROJECTS
1. Tutorials and Exercises
2. Code Examples
3. Case Studies
4. Continuous Learning and Best Practices
 
CHAPTER 15. ETHICAL CONSIDERATIONS AND BEST PRACTICES
1. Ethical Guidelines in AI for Chemistry
2. Data Privacy and Security
3. Mitigating Potential Malicious Uses of AI
4. Best Practices for Ethical AI in Chemistry
5. Ethical Use of AI
6. AI in Chemical Safety
7. Regulatory Considerations
8. Case Studies and Real-World Applications
9. Future Directions and Challenges

Über Autor(innen)

Kuangbiao Liao is a Principal Investigator at the Guangzhou National Laboratory, a member of the All-China Youth Federation, and a standing member of the Guangzhou Association for Science and Technology. He received his Ph.D. from Emory University in the United States in 2017. In 2018, he joined AbbVie Pharmaceuticals, and in 2019, he returned to China to join the Bio-Island Laboratory and then moved to Guangzhou National Laboratory. His research interests focus on AI chemistry. He has long been dedicated to designing and constructing the next generation of automated high-throughput synthesis platforms, building a big data system for chemical reactions, developing artificial intelligence reaction prediction models, and creating new methodologies for organic synthesis.