Artificial Intelligence for Chemical Sciences : Concepts, Models, and Applications

Chemists are increasingly employing artificial intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications in the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical processing plants.

With chapter authors and editors from diverse fields, the volume highlights how AI has facilitated and accelerated drug discovery research and development and in other chemical sciences to date. This book provides mathematical and nonmathematical applications of artificial intelligence in chemical sciences.

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 stating materials, reaction pathways, reaction conditions, improvement in the reaction efficiency and selectivity, toxicity, metabolism, biodegradation, and spin-off from research and reaction database systems. The book covers a host of aspects such as design and identification of the right molecules as precursors, following and predicting of kinetics and thermodynamics of reactions, predicting yield or atom economy, enhancing recovery or process efficiency, optimizing process conditions, identifying right pathways, designing new pathways, etc.

This book will be valuable to academicians, researchers, and students in enriching their knowledge base and furthering their research initiatives.