09860 – Special Topics in Computational Chemistry: Digital Molecular Design Studio
Digital Molecular Design Studio is a Special Topics course at Carnegie Mellon University aimed at upper-level chemistry undergraduates and graduate students from physical and computer sciences, as well as engineering. The Studio moniker implies a hands-on class where students perform the computational experiments, while learning the theoretical fundamentals. The ultimate goal of this course is how to design molecules and reactions. This course will feature close- and open-ended projects. It will start from fundamentals of cheminformatics, quantum and computational chemistry, and data analysis with Python. Next, the class rapidly progresses to the exploration and understanding of real-world, literature problems in homogeneous catalysis, materials, and engineering. In the third-section, we will explore how different machine learning algorithms can be used to solve problems in chemistry. For example, we will use state of the art ML projects such as AlphaFold2 for protein folding and its potential applications in biocatalysis. Lastly, students will propose their own project using the tools introduced throughout the semester,