The focus of my honors thesis is to find ways to use deep learning in tandem with tools in statistical mechanics to derive new ways to solve problems in biophysics. More specifically, I’ve been interested in finding transition pathways between two known states of a biomolecule. This is because understanding the mechanisms in which proteins fold and ligands bind is crucial to creating new medicines and understanding biological processes. In this thesis, I work with individuals in the Singharoy lab to develop a formulation to utilize reinforcement learning and sampling-based robotics planning to derive low free energy transition pathways between two known states. Our formulation uses Jarzynski’s equality and the stiff-spring approximation to obtain point estimates of energy, and construct an informed path search with atomistic resolution. At the core of this framework, is our first ever attempt we use a policy driven adaptive steered molecular dynamics (SMD) to control our molecular dynamics simulations. We show that both the reinforcement learning (RL) and robotics planning realization of the RL-guided framework can solve for pathways on toy analytical surfaces and alanine dipeptide.

For my Honors Thesis, I decided to create an Artificial Intelligence Project to predict Fantasy NFL Football Points of players and team's defense. I created a Tensorflow Keras AI Regression model and created a Flask API that holds the AI model, and a Django Try-It Page for the user to use the model. These services are hosted on ASU's AWS service. In my Flask API, it actively gathers data from Pro-Football-Reference, then calculates the fantasy points. Let’s say the current year is 2022, then the model analyzes each player and trains on all data from available from 2000 to 2020 data, tests the data on 2021 data, and predicts for 2022 year. The Django Website asks the user to input the current year, then the user clicks the submit button runs the AI model, and the process explained earlier. Next, the user enters the player's name for the point prediction and the website predicts the last 5 rows with 4 being the previous fantasy points and the 5th row being the prediction.