Accelerating Chemical Discovery

Catalog description

For centuries, chemists have relied upon chemical intuition to guide their chemical discovery. However, with the advent of high-throughput synthesis and characterization techniques and spectroscopies that produce TBs of images, chemists are now being inundated with data. This course will equip you with the tools of data science and computational chemistry so that you can fully leverage your data for discovery. It consists of four key modules: Intro to Data Science, Chemical Discovery (RDKit, chemical databases, and machine learning), Modern Spectroscopy (image recognition and computational chemistry), and Atomistic Simulation (computational catalysis and molecular dynamics simulations) that will challenge you to solve practical chemistry problems via data science and/or simulation. While previous computing knowledge will be an advantage, it will not be required. Recommended prerequisites: CHEM0330/0350/0360, PHYS0030/0040, MATH0100. CHEM1140/1150/2770/2780/2020 would be beneficial, but are not required.