Artificial Intelligence for Chemical Sciences: Concepts, Models, and ApplicationsКНИГИ » НАУКА И УЧЕБА
Название: Artificial Intelligence for Chemical Sciences: Concepts, Models, and Applications Автор: Shrikaant Kulkarni, Shashikant Bhandari, Dushyant Varshney, P. William Издательство: Apple Academic Press/CRC Press Год: 2025 Страниц: 415 Язык: английский Формат: pdf (true), epub Размер: 43.4 MB
Chemists are increasingly employing Artificial Intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications for the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical processing plants. The volume explores knowledge and reasoning-based approaches of the field of chemintelligence to make predictions about the right molecules with given structures and properties as precursors or starting materials, reaction pathways, reaction conditions, improvement in reaction efficiency and selectivity, toxicity, metabolism, biodegradation, and more.
Scientific tools are getting more and more advanced and sophisticated. Artificial Intelligence (AI) has made its way into the laboratory, where it holds a key role in practicing science. Various powerful techniques that mimic human thought and reasoning fall within the purview of Artificial Intelligence, making it one of the most fascinating and exciting sciences. However, many challenges are in the way as well, such as the complex and intractable nature of problems and the limitations of using conventional methods as solutions. On the other hand, unlike conventional methods, Artificial Intelligence methods can be more accurate if Machine Learning algorithms are trained with reliable datasets having broad statistical distribution to solve problems that are otherwise difficult to solve accurately.
Such innovative intelligent techniques have broadened the horizons of power scientists not only in daily routine but more importantly for laying down scientific theories and understanding. This book provides a mathematical and non-mathematical application of Artificial Intelligence in chemical sciences.
Chemists are increasingly using Artificial Intelligence (AI) for diversified applications viz. molecule design, retrosynthesis, reaction outcome prediction, as well as drug discovery. Historically, the application of AI in chemistry has been primarily focused on accelerating drug discovery and minimizing the enormous production cost and discovery-to-market time frame. AI has made assisted tremendously in accelerating drug discovery and in the field of R&D thus far. However, the use of AI in chemistry is not confined to just drug development but it can also help chemists in pursuing their research expeditiously and creatively.
PART I: AI IN CHEMICAL SCIENCES FOR DESIGNING SYNTHETIC PATHWAYS, TOOLS AND TECHNIQUES 1. Applications and Case Studies of AI in Chemical Sciences 2. Computer-Aided Drug Synthesis and Design 3. Computational Tools and Techniques in Planning Organic Synthesis 4. Patenting Artificial Intelligence-Based Technologies in Chemical and Pharmaceutical Sciences PART II: APPLICATION OF COMPUTATIONAL TOOLS, AI, ML FOR PREDICTING TOXICITY AND BIODEGRADATION 5. Toxicity Predication in Chemistry Based on Machine Learning: A Review 6. Machine Learning Algorithms for Prediction of Chemical Toxicity 7. Artificial Intelligence-Based Prediction of Drug Metabolism 8. Exploration of Computational Approaches in Toxicity Prediction 9. Toxicity Forecasts: Navigating Data-Driven AI/ML Models:From Theory to Practice 10. AI-Based Models for Prediction of Biodegradation 11. Computer-Based Technologies for Prediction of Biodegradation PART III: APPLICATION OF EXPERT SYSTEMS AND AI IN FAULT DIAGNOSIS AND STRUCTURE REPRESENTATION 12. Exploring the Range of Knowledge-Based Prediction Applications in Chemistry 13. Fault Diagnosis in Chemical Process Plants Using Artificial Intelligence 14. Structure Representation Techniques and Applications in Cheminformatics
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Artificial Intelligence for Chemical Sciences: Concepts, Models, and Applications 
