Free energies specify the extent of a chemical reaction at equilibrium and whether a process is spontaneous. We are applying deep learning to obtain normalizing flows to generate samples of molecular systems and calculate free energies, focusing on the binding between small molecules and proteins. This may require specialized neural network architecture to deal with high-dimensional systems with complex probability distributions. This research opportunity may be suitable for students in computer science, data science, or artificial intelligence who are interested in physical and life science. It may also be suitable for chemistry and biochemistry students interested in computation.
Application: Email dminh@iit.edu to apply
Research Specifics:
Instructor: David Minh
Start Date: Flexible
- Unpaid opportunity
- Not-for credit
- Current Illinois Tech undergraduate or graduate students
- 2 spots