Levi Petix’s path to molecular science was not initially planned. When he began graduate school, he was open to exploring various research avenues within chemical engineering. However, during the first semester, faculty members presented their research to recruit new students, and it was during this time that Levi discovered his passion for molecular science. Prof. Michael Howard’s presentation stood out, showcasing the importance of computational research in soft materials beyond just scientific curiosity. Levi was intrigued by how molecular science enables the rapid identification and screening of solutions to complex research challenges while minimizing time and costs associated with extensive experiments. Despite his deep dive into this field, he maintains an engineering mindset, always focused on practicality and application. He finds immense satisfaction in leveraging fundamental physics and computation to tackle difficult yet meaningful problems.
Current Research
Levi’s current research as a MolSSI Software Fellow focuses on multiscale inverse design, with an increasing emphasis on methods development. He’s particularly interested in leveraging computational techniques to bridge the gap between simulation and experiment. As he notes, material discovery has traditionally relied on experimental forward design, a process that involves selecting chemicals, conducting experiments, and characterizing the resulting structures. If the desired material properties are not achieved, researchers adjust experimental conditions and repeat the process—a costly, time-consuming, and labor-intensive cycle. However, advances in computational techniques are now enabling a more efficient approach: multiscale inverse design.
As a Ph.D. candidate at Auburn University, Levi is at the forefront of this field, focusing on relative entropy minimization as a key technique for inverse design. Unlike black-box machine learning or iterative Boltzmann inversion, this approach allows for the direct incorporation of physically meaningful constraints, making experimental validation more feasible. Originally pioneered by Prof. Scott Shell (UCSB) and later by Prof. Tom Truskett (UT Austin), relative entropy minimization has been highly effective in designing coarse-grained models. However, past implementations primarily focused on unconstrained pair potentials, limiting direct experimental applicability.
Through his MolSSI fellowship, Levi is expanding relentless, a computational framework designed to model and optimize materials. This expansion enables the application of relative entropy minimization to materials with bonds, such as polymers and metal-organic frameworks, making it a powerful tool for linking simulations with experimental synthesis. The overarching goal is to leverage high-performance computing (HPC) to rapidly screen material designs, eventually providing experimentalists with precise recommendations for synthesis.
Advancements in Methodology and Software
Levi has integrated surrogate modeling into the relative entropy framework, significantly accelerating the optimization of interaction parameters. In collaboration with Prof. Chris Kieslich (Georgia Tech), this approach has reduced the sequential nature of parameter optimization, enabling parallel training of surrogate models and shortening the time to solution. Their work was recently published in the Journal of Chemical Theory and Computation (doi.org/10.1021/acs.jctc.3c00651).
In addition to surrogate modeling, Levi collaborates with Prof. Jeetain Mittal’s group (Texas A&M) on physics-informed inverse design, incorporating physical constraints directly into parameter optimization in relentless. This approach enhances experimental relevance and improves simulation efficiency.
Additionally, a collaboration with Prof. Tom Truskett’s group (UT Austin) focuses on applying relentless to coarse-grain polymer systems, dramatically accelerating calculations.
On the software development side, Levi is the lead developer of relentless and a co-developer of lammpsio, a package that simplifies LAMMPS data file creation and conversion to HOOMD-blue’s GSD format. Contributions have also been made to AZplugins, a widely used HOOMD-blue plugin maintained by Prof. Michael Howard and Prof. Antonia Statt (UIUC), and Jupyter notebook tutorials for HOOMD-blue’s Multiparticle Collision Dynamics (MPCD) module, in collaboration with Prof. Jeremy Palmer’s (University of Houston) group.
Towards an Integrated Multiscale Workflow
Beyond mesoscale modeling, Levi conducts atomistic simulations to investigate solvent-mediated interactions. With the ongoing expansion of relentless, the framework will soon enable coarse-graining of polymers from atomistic simulations, providing a direct connection between molecular-level interactions and mesoscale material properties. His long-term vision is to integrate relentless into a broader computational pipeline, where atomistic simulations inform mesoscale modeling, ultimately leading to materials that can be experimentally synthesized. By bridging computational predictions with laboratory realization, Levi aims to revolutionize materials design, making it more efficient, predictive, and experimentally relevant.
The Influence of his Software Sciences Mentor
Levi credits much of his development to his MolSSI software sciences mentor, Dr. Jing Chen, whose expertise in both polymer science and computer science has been invaluable. Her insights have played a crucial role in shaping relentless, a computational tool designed for efficient and transparent soft material design. With Jing’s guidance, Levi has been able to refine the software’s design and layout, ensuring its effectiveness and usability. As anyone in software development knows, code that runs smoothly on one computer often encounters issues on another, and Jing’s willingness to test and troubleshoot has been instrumental in overcoming these challenges.
The Impact of the MolSSI Software Fellowship
Being awarded the MolSSI Software Fellowship has been a transformative experience for Levi. The fellowship has provided him with the opportunity to expand relentless in ways that will greatly benefit the computational soft material research community. Previously, relentless was limited to designing materials that interacted through pairwise potentials without bonds. However, with the support of MolSSI, Levi has been able to incorporate molecular materials with bonds, opening up new research possibilities for addressing long-standing questions in his research group and the broader scientific community.
Beyond the technical advancements, the fellowship has been a period of tremendous professional growth for Levi. His work with relentless has transitioned from minor bug fixes and small feature additions to a large-scale expansion, requiring careful planning, a well-structured development roadmap, and a strong focus on user interface, documentation, and testing. These experiences have enhanced his skills as a software developer and will be invaluable in his future.
Future Career Aspirations
Looking ahead, Levi envisions a career that bridges industry and academia. His immediate goal after graduate school is to work as a computational scientist in the industry, where he hopes to apply his
expertise to real-world challenges. However, his long-term ambition is to return to academia as a professor of practice. Inspired by Professors of Practice David Carroll and Mike Gill at the University of Mississippi who shaped his development as an engineer and leader, Levi aspires to mentor and educate future generations of engineering students by combining his industrial experience with the teaching skills honed during graduate school.
Unique Talents and Passions
Outside of his academic and professional pursuits, Levi has an uncanny knack for securing incredible deals on event tickets. Whether it’s concerts or sporting events, he has managed to see artists like Noah Kahan, Lucy Dacus, Taylor Swift, and Fleetwood Mac up close for minimal cost. His most remarkable ticketing feat occurred during the AIChE 2022 conference in Phoenix, where he found center-stage tickets for an Elton John concert just two hours before the show for only thirty dollars each, allowing him and his lab mate to witness one of Elton’s final performances.
Proud Accomplishments
Among his many achievements, Levi considers receiving the MolSSI Software Fellowship his most significant academic accomplishment. The fellowship has provided him with the opportunity to collaborate with an exceptional group of researchers and developers, enhancing his skills and deepening his impact on computational molecular science. It has been an invaluable experience that continues to shape his career.
Life Beyond Research
When he’s not working, Levi is an avid sports fan. He dedicates much of his free time to following and attending games, particularly those of his alma mater, Ole Miss, as well as Auburn football and baseball. He also dreams of traveling to London to watch his favorite Premier League team, Tottenham Hotspur, play after completing his Ph.D. His love for sports and travel has led him to explore various stadiums, including Virginia Tech’s Lane Stadium and English Field during his visit to MolSSI, where he even had the unique opportunity to step inside Lane Stadium for the attached photo!
Immediate Goals
The upcoming years promise to be busy and exciting for Levi. He is preparing for a major personal milestone—his wedding in March—and is also focused on completing his Ph.D. by the spring of 2026. His immediate goals include publishing research papers using the enhancements made to relentless with MolSSI’s support, wrapping up other ongoing projects, and securing a job in industry. Balancing these ambitious endeavors while maintaining a healthy work-life balance is a priority, and Levi is determined to make the most of this critical phase of his journey.
Find more about him on GitHub, LinkedIn and X (former Twitter @LeviPetix)
