MOLECULAR NETWORKING STATISTICAL MECHANICS IN THE AGE OF AI AND MACHINE LEARNING (PB 2025)

The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science. Applying a data analytics approach to molecular systems, we show how individual (molecular) features and interactions between molecules, or "communication" processes, allow for the prediction of properties and collective behavior of molecular systems - just as polling and social networking shed light on the behavior of social groups. Applications to systems at the cutting-edge of research for biological, environmental, and energy applications are also presented.

Key features:

• Draws on a data analytics approach of molecular systems
• Covers hot topics such as artificial intelligence and machine learning of molecular trends
• Contains applications to systems at the cutting-edge of research for biological, environmental and energy applications
• Discusses molecular simulation and links with other important, emerging techniques and trends in computational sciences and society
• Authors have a well-established track record and reputation in the field

Dr. Caroline Desgranges received a DEA in Physics in 2005 from the University Paul Sabatier-Toulouse III (France) and a PhD in Chemical Engineering from the University of South Carolina (USA) in 2008. She is currently a Research Assistant Professor in Physics & Applied Physics at the University of Massachusetts Lowell.

Dr. Jerome Delhommelle did his undergraduate studies at the Ecole Normale Superieure Paris-Saclay and received his PhD in Chemistry from the University of Paris-Saclay (France) in 2000. He is currently an Associate Professor in Chemistry at the University of Massachusetts Lowell.