Graduate student in chemical engineering earns MoISSI software fellowship
Published: Jul 26, 2024 8:05 AM
By Joe McAdory
Levi Petix, a graduate student in chemical engineering, received a one-year Molecular Sciences and Software Institute (MoISSI) software fellowship for his proposal, “Development of a Python Package for Transparent, Reproducible Simulation-based Optimization of Molecular Materials.”
As one of eight students chosen nationally, Petix spent July 21-26 at MoISSI’s Blacksburg, Virginia, headquarters on the campus of Virginia Tech, learning in a “Software Best Practices Bootcamp.” He was also awarded a $40,000 stipend and mentorship from a MoISSI scientist.
MoISSI fellowships recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry and materials science.
Petix, a Presidential Graduate Research Fellow in assistant professor Michael Howard’s laboratory in the Department of Chemical Engineering, said his proposed research will expand existing software (relentless) for an inverse design technique for materials called relative entropy minimization.
“The idea behind inverse design and our software is to take a target structure, or arrangement, of particles and calculate the interactions that constituent particles need to form that structure,” said Petix, who earned the University of Mississippi’s highest academic award — the Taylor Medal — as an undergraduate. “This is important because most new materials are made using an experimental forward design approach … you select chemicals and techniques, mix them, wait for something to form and test what the new material is. Our long-term goal is to incorporate relentless into a bigger workflow that takes a desirable material property, or structure, and output a suggested experimental protocol to try in a laboratory, saving time and money.
“This is a super-cool project to me because I get to do cool science and find novel things, but I am also making a tool and providing techniques that other researchers can use.”
Howard accentuated the importance of Petix’s research.
“Levi’s proposed work is addressing an important need for the science and engineering community: implementing state-of-the-art methods as tools that everyone can access and reliably use,” he said. “I am really proud of Levi for earning this well-deserved recognition of both the hard work he has already put into making and supporting our software and for what he plans to do in the future.”
Petix, who expects to earn his Ph.D. in 2026, was interested in earning a nationally competitive fellowship since his arrival on the Plains in 2021.
“Dr. Howard has been an amazing support system and mentor during the process,” he said. “I applied to several (fellowships) while at Auburn and it has made me a stronger writer and helped me understand my own research and goals by having to distill them down into two pages of persuasive writing.”
Petix, a southeast Missouri native, credited Auburn Engineering for allowing him to develop his research skills.
“Auburn fosters collaboration, both formal and informal, which allowed me to gain skills and knowledge I otherwise wouldn’t have had,” he said. “For example, formally, I worked on a collaboration with Dr. Chris Kieslich (assistant professor in chemical engineering) tying in a surrogate modeling tool that he, Dr. Howard, and a co-advised student, developed into relentless. This allowed me to gain skills in his area of expertise.
“Informally, Auburn encourages interactions outside of our groups, departments and even college. I have been able to make friends with grad students and post-docs from all over campus. These friendships allow me to talk to other researchers and share ideas even if our fields aren’t exactly aligned. I think this has really given me a space to grow as a researcher and some great ideas have come from these conversations.”
Media Contact: , jem0040@auburn.edu, 334.844.3447
Levi Petix spent a week this summer at MoISSI's Blacksburg, Virginia, headquarters.
