Deep Learning and Molecular Electrostatics

Author: Fer Mayorga Echeverria, Major: Mathematics (Applied) and Physics (Computational)

Author: Maria Fernanda Mayorga Echeverria | Major: Mathematics (Applied) and Physics (Computational) | Semester: Spring 2025

I am an international student from Bolivia, majoring in Computational Physics and Applied Mathematics. Faculty and peers know me by Fer Mayorga Echeverría, I am in the Fulbright College of Arts and Sciences and I am working on an individual research project with the support of my mentor Dr. Jiahui Chen in the department of Mathematical Sciences. I started my preliminary readings and got familiar with the background needed to tackle this project in Fall 2024 and it is still ongoing. I plan to apply to graduate school to study Applied Mathematics in the near future.

My research consists of the development of an alternative electrostatic analysis model that can match the accuracy of the Poisson-Boltzmann equation but at lower computational costs, faster execution and greater adaptability. Exploring other methods such as the Generalized Born model that are faster alternatives with lower accuracy, this project aims to take a step forward, introducing deep learning techniques like graph neural networks and symbolic learning to bridge the gap between accuracy and low computational costs. This work can impact the areas related to molecular biology as it lays the foundation for new computational tools in electrostatics.

It took effort, persistence and resourcefulness to get where I am. My academic journey was one of trial and error, my love for learning made it hard to narrow down what I really wanted to pursue in the extensive fields of physics and mathematics. I was proactive since my freshman year, talking to faculty during office hours and always looking for opportunities. However, it wasn’t till Fall 2024 when I took my electives for applied mathematics that something really clicked for me. I found myself fascinated by classes like Numerical Analysis, Foundations of Applied Mathematics and Introduction to Quantum Computing. My professors encouraged me to seek opportunities and other faculty that could guide me in this process as I was diving into areas that I had never heard of before. Dr Arnold was the first faculty member I talked to about wanting to do graduate school in applied mathematics, he encouraged me to reach out to other faculty members and tell them about my interest. Dr Chen was one of them, first I asked about what graduate school could look like if I chose that path. I opened up about being unsure on where to start or what to do next, and it was thanks to his guidance and experiences he shared with me that I understood what my next steps had to be. Dr Chen directed me to research papers and resources that deepened my interests in the area of deep learning. This would lead me to start the project that I am currently working on.

The most challenging part for me in this project was the learning curve. As I had talked about before, I was very new to applied mathematics, and even more to deep learning. Some concepts were very foreign to me. It took reading papers or books, watching videos, meeting with Dr Chen and more, for me to get familiar with these concepts or with the computational tools needed. However, I was eager to learn and as I understood more I realized that I found enjoyment in it. Even when I struggled with a concept or a skill, I actually enjoyed the time I spent trying to solve a coding issue or trying to piece information I didn’t fully understand. It’s rewarding in its own way and I feel that I have found something I am willing to give it my free time and effort to keep pushing to comprehend and develop.

I had amazing support from faculty, especially my mentor, when it came to this project. Furthermore, his patience and readiness to help has made me feel more comfortable asking questions, advocating for myself in my chosen field and leading events as an undergraduate in mathematics. I look forward to continuing my research to fruition, organizing more events with the student organizations in mathematics, and navigating areas that I have yet to explore. I will be preparing myself to attend graduate school and to dedicate my career to learning, research and teaching applied mathematics.