Artificial Intelligence in Chemistry and Chemical Engineering

From Basics to Practical Exercises
1. Auflage 2026
ISBN: 978-3-527-35511-2
Verlag: Wiley-VCH GmbH

Buch, Englisch, 560 Seiten, Format (B × H): 170 mm x 244 mm

The book presents a thorough and comprehensive exploration of the integration of AI into chemistry. It covers foundational concepts, practical applications, and advanced techniques, providing a step-by-step approach to mastering these skills. Importantly, the inclusion of detailed tutorials, practical exercises, and real-world case studies significantly benefits readers by providing practical insights and skills. In addition, the companion website and specialized large language model for ongoing support is a forward-thinking addition that adds considerable value to the readers. This book serves as a comprehensive tutorial for traditional chemists, guiding them through the integration of AI, automation, data science, and cheminformatics into their research.

Autoren/Hrsg.

Liao, Kuangbiao

Fachgebiete

• Naturwissenschaften Chemie Analytische Chemie
• Mathematik | Informatik EDV | Informatik Informatik Künstliche Intelligenz
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

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.