2022-2023 Frontera Fellows Cohort — So Long and Good Luck!

TACC’s Frontera Computational Science Fellowship for 2022-2023 came to a close at the end of May. The program provided a year-long opportunity for talented graduate students to compute on Frontera, the most powerful academic supercomputer in the world, and collaborate with experts at TACC.

Read their experiences, lessons learned, and why they recommend that other students apply to work with Frontera and TACC.

Alma Carolina Escobosa

School: New Mexico State University

Field of Research: PhD candidate, Chemical Engineering

Can you talk about the project(s) you worked on during your time as a Fellow?

I created computer models to better understand metal-organic frameworks (MOFs). Such models are called force fields and describe how these frameworks interact with each other and other molecules. While force fields already exist for materials like proteins and small molecules, the unique properties and structures of MOFs require individual parametrization. Using Frontera, I generated enough quantum chemistry data to build force fields for MOFs. I want to bridge the gap between simulations and experimental observations with this protocol.

What did you learn from a scientific/computational point of view, or from a professional perspective?

During my time as a Fellow, I learned that collaboration in scientific research is critical and was able to broaden my perspective. Moreover, I explored visualization techniques like using different software depending on the properties one wants to showcase in a chemical system. I also gained confidence in my skills in working with quantum chemistry software to generate specific valuable data.

What did you enjoy most during your time as a Fellow?

I loved getting to know my cohort and mentors. The support given to us from TACC experts was incredible. I also enjoyed presenting my research at chemistry conferences and learning the perspectives of others toward my research.

How will the Frontera Fellowship help you move forward in your field of research?

This Fellowship helped me feel more comfortable using HPC resources. I gained a new perspective on running large-scale experiments to generate tools for others in the field to use. It also opened new doors for potential collaborations in areas like visualization.

What would be your advice for incoming Fellows, and why should others apply to the program?

To the incoming Fellows: Ask questions! It doesn’t matter how silly you think a question may be — chances are good that your mentors will have a helpful answer. If they don’t, they know someone who can help. To the people interested in applying: Believe in yourself, establish your goals to clearly outline your proposal, and ask your Ph.D. advisor for help. Don’t hesitate to contact any past Fellows for advice!

Rebecca Vandewalle

School: University of Illinois Urbana-Champaign

Field of Research: PhD student, Geography & Geographic Information Science

Can you talk about the project(s) you worked on during your time as a Fellow?

My research involved modeling emergency evacuations using agent-based models. Using an agent-based model allowed me to model evacuees as individuals, with unique resources and behaviors. This flexibility greatly increases the computational load, especially since the model is explicitly spatial. During the Fellowship, I worked on designing a baseline parallel evacuation agent-based model. After this model is completed, I will work on optimizing it for parallel execution.

What did you learn from a scientific/computational point of view, or from a professional perspective?

The Fellowship helped to refine my software design skills and gave me an opportunity to connect with TACC researchers. Learning how a supercomputing center worked helped me better understand some of the processes and priorities behind research and allocations.

What did you enjoy most during your time as a Fellow?

I enjoyed getting to meet the other Fellows and the great people at TACC. Everyone made me feel so welcome; visiting TACC was a wonderful experience! Another great part of the Fellowship was seeing some of the things being done to support both the computers and researchers.

How will the Frontera Fellowship help you move forward in your field of research?

After collaborating with TACC researchers, I’m excited to further my work having learned about more resources, methods, and collaboration opportunities.

What would be your advice for incoming Fellows, and why should others apply to the program?

My advice for incoming Fellows is to not be hesitant to reach out to your mentors, even if you think a question may be trivial. Also, be sure to have fun during your time in the Fellowship!

Shiwei Zhou

School: The University of Texas at Arlington

Field of Research: PhD candidate, Applied Physics

Can you talk about the project(s) you worked on during your time as a Fellow?

I was involved in a large-scale study focused on simulating and reconstructing dual-gated single-photon emission computed tomography (SPECT) scans. The project required the development and implementation of SPECT simulation and reconstruction techniques. Consequently, the overall quality of the resulting images improved significantly, resulting in more accurate attenuation correction of heart lesions in a dynamic environment.

What did you learn from a scientific/computational point of view, or from a professional perspective?
Scientifically and computationally, I acquired invaluable experience working with high performance computing resources within the medical imaging domain. Collaborating with experts in computer science and engineering allowed me to concurrently validate my model on a large scale, eliminating the need for lengthy waiting periods to identify errors.

What did you enjoy most during your time as a Fellow?
I enjoyed the opportunity to collaborate with researchers from diverse backgrounds, which broadened my understanding of challenges in medical imaging. Moreover, I appreciated having access to cutting-edge computing resources and support from experienced mentors.

How will the Frontera Fellowship help you move forward in your field of research?
The Fellowship equipped me with the knowledge and skills necessary to address complex problems in medical imaging using advanced computational techniques. My experience with dual-gated SPECT attenuation correction has expanded my understanding of the field and unveiled new research opportunities.

What would be your advice for incoming Fellows, and why should others apply to the program?
I would advise incoming Fellows to actively engage with researchers from different fields within the TACC community. Additionally, make the most of the resources and mentorship available, as they can significantly accelerate your research and professional development. I highly recommend applying to the program, as it offers a unique opportunity to work with cutting-edge technology, collaborate with experts, and develop skills that will greatly benefit your future career.

Ricardo Yarza

School: The University of California, Santa Cruz

Field of Research: PhD candidate, Astronomy and Astrophysics

Can you talk about the project(s) you worked on during your time as a Fellow?

Our project simulated the engulfment of planets by their stars. The goal was to understand the effects of engulfment on both planetary architectures and stellar evolution. We extended a graphics processing unit (GPU) hydrodynamics code to study these interactions at high resolution, which was required because our project involved a large range of spatial scales. We also studied interactions between stars and black holes.

What did you learn from a scientific/computational point of view, or from a professional perspective?

I learned about numerical methods and how researchers collectively chart the course of scientific computing. Perhaps the most important thing I learned is how to think strategically about scientific software development, to maximize the scientific yield of our computational efforts.

What did you enjoy most during your time as a Fellow?

TACC’s mentors and staff created a supportive environment.

How will the Frontera Fellowship help you move forward in your field of research?

I will use the tools, knowledge, and collaborations I gained during the Fellowship to advance my scientific goals and contribute broadly to computational astrophysics.

What would be your advice for incoming Fellows, and why should others apply to the program?

The most valuable element of this Fellowship (and of science as a whole) is people. In addition to learning technical skills and having access to world-class computing resources, this Fellowship was a unique opportunity to form relationships with people invested in our growth as scientists and our overall well-being. My advice to the next cohort of Fellows is to connect with those at TACC and with each other.

Learn more about the Frontera Fellowship program.