Application of network analysis and machine learning techniques to characterize polymorphs in the Cambridge Structural Database (CSD) and design new polymorphs | Department of Chemistry

Application of network analysis and machine learning techniques to characterize polymorphs in the Cambridge Structural Database (CSD) and design new polymorphs

Polymorphs are compounds that exist in more than one crystalline state. The various polymorphs of a compound share some common properties but differ mainly in physical structure that leads to differences in melting points, boiling points, geometrical structure etc. These polymorphs, though of extreme interest to scientists, are often found accidentally. There doesn’t exist a mechanism to actually look for a specific polymorph and often their discovery is like serendipity. In this project, we have tried to identify polymorphs from an extensive database and have tried to find patterns in the known polymorphs in order to better understand the type of scaffolds we should specifically be looking at to search for new polymorphs.

Faculty

Associate Professor and Head
Professor

Students

V. PRATISHTHA SHARMA
B.Tech. in Computer Science and Engineering
Class of: 
2021