Progress in Research on Artificial Intelligence Applied to Polymorphism and Cocrystal Prediction
Tianyu Heng, Dezhi Yang, Ruonan Wang, Li Zhang, Yang Lü, Guanhua Du
Abstract
Artificial intelligence (AI) is a technology that builds an artificial system with certain intelligence and uses computer software and hardware to simulate intelligent human behavior. When combined with drug research and development, AI can considerably shorten this cycle, improve research efficiency, and minimize costs. The use of machine learning to discover novel materials and predict material properties has become a new research direction. On the basis of the current status of worldwide research on the combination of AI and crystal form and cocrystal, this mini-review analyzes and explores the application of AI in polymorphism prediction, crystal structure analysis, crystal property prediction, cocrystal former (CCF) screening, cocrystal composition prediction, and cocrystal formation prediction. This study provides insights into the future applications of AI in related fields.