Machine Learning in Molecular Simulations

Author: Sage Paschall | Major: Chemical Engineering | Semester: Fall 2025

Presenting at the national AIChE conference in Boston, MA

Presenting at the national AIChE conference in Boston, MA

My name is Sage Paschall, and I am a sophomore Chemical Engineering and Physics major. I received the Honors College Research grant for my work with Dr. Jacob Monroe in the department of Chemical Engineering for the Spring 2025 and Fall 2025 semesters.

I started working with Dr. Monroe in the Summer of 2024, and in the Fall, I applied for the Honors College Research grant. The project is all about increasing the efficiency and viability of molecular simulations of complex systems using machine learning tools. Molecular simulations are an invaluable tool that allows us to gain insight into atomic-level interactions, but they are often very time-consuming. By using machine learning tools, we can increase the computational efficiency while preserving as much detail as possible and staying consistent with known thermodynamic properties. Currently, the project focuses on modeling diphenylalanine, a fairly simplistic dipeptide that displays interesting self-assembly characteristics. However, once viable procedures are developed for diphenylalanine, we hope to apply similar methods to model more complicated systems. In the big picture, efficient simulations of complex systems can help solve longstanding problems such as curing protein-related diseases, such as Alzheimer’s.

Previously, my role in the project has been primarily in data analysis, which continued through this semester. I was responsible for training our machine learning models and making quantifiable metrics that describe their performance. In any research, raw data is often unhelpful. That data needs to be processed and transformed into something easily understandable. However, in addition to my continued work in analyzing our models’ performance, I spent much of this semester presenting and writing up my work.

In November, I travelled to the national American Institute of Chemical Engineers (AIChE) conference in Boston for a poster presentation of my project. Additionally, I spent much of this semester preparing my application for the Goldwater Scholarship, which requires a research paper. The Goldwater Scholarship is a nationally competitive award aimed at students who wish to attend graduate school. Competition is very fierce, so I am very grateful that I was selected as one of the four campus nominations! I will now be considered from a pool of students from universities all around the country. I have learned that presenting and writing up your work really puts into perspective just how much you know about your project. Before presenting in Boston, I was very anxious about the questions I might be asked that I did not feel confident about. I spent a lot of time clarifying very minute details about the project. While this was undoubtedly helpful, the majority of the questions I was asked were comparatively very surface level. In other words, even if you feel lost or overwhelmed by a project, just remember that you know so much more than it seems! My faculty mentor, Dr. Monroe, as well as the other members of my lab group, have been incredibly helpful in my entire research journey, for which I am incredibly thankful.

In the coming semester, I am continuing to present and write up my work. I will be travelling to the state capitol to present another poster. I will also be travelling to the regional AIChE conference for my first oral presentation. Finally, as a group, we will be working to write up our work into a publication!