by Jane Stoyle Welch
Published September 30, 2021
Better drug design, control and learning of materials fabrication processes, and detecting low-dose radiation.
These are just a few of the potential issues that Kristofer Reyes will tackle as part of his joint appointment with Brookhaven National Laboratory (BNL).
Offered by the Department of Energy (DOE) to researchers who can contribute to Brookhaven’s mission at large, the appointment will afford Reyes, an assistant professor in the Department of Materials Design and Innovation (MDI), with the opportunity to collaborate on developing mathematical and machine learning methods for a wide variety of problems.
“This official partnership between UB and Brookhaven National Laboratory is a reflection of the high quality of our junior faculty and recognition of the pioneering materials informatics research in our department,” says Krishna Rajan, SUNY Distinguished Professor and Erich Bloch Chair of the Department of Materials Design and Innovation. “It will help open the door for future research projects and promote collaborations between our faculty and scientists at Brookhaven.”
Reyes is part of Brookhaven’s newest directorate, the Computational Science Initiative, which aims to explore all the ways computation, mathematics and machine learning and AI can be leveraged to solve problems of pressing need by the Department of Energy. These include issues in materials design, climate modeling and nuclear non-proliferation.
“I think the role of machine learning in the sciences, especially autonomous science, is just at a very nascent form. I’m interested in working with the Brookhaven team to build out a strong research program in scientific machine learning that compliments the work I am doing here at UB,” says Reyes.
As an applied mathematician, Reyes will be using mathematical and statistical techniques to make optimal decisions in the context of scientific experiments.
“This includes putting into practice many of the techniques I teach that encompass MDI’s unique teaching philosophy of integrating information science with materials science; specifically with my courses on multivariate statistics and materials informatics (MDI 504) and experimental design for material development (MDI 508),” says Reyes.
“I hope to use the Brookhaven connection to bring research problems, funding, internships and job opportunities to MDI students,” says Reyes. “In fact, one of my graduate students is currently being supported through a Brookhaven contract.”
This past summer, Reyes supervised two undergraduates on a project inspired by the Brookhaven collaboration as part of the National Science Foundation’s Research Experiences for Undergraduates (REU) program.
Reyes and the students studied parameters that impact the effectiveness of “virtual screening,” which is a generic technique employed in drug design and materials optimization.
The undergraduates spent the summer understanding how to perform large-scale simulations using the high-performance computing nodes at UB’s Center for Computational Research (CCR), and how it can be used to identify new drugs or vaccines from a vast number of potential candidates.
They obtained results for several screening parameters, which will be used as a baseline for comparison in future research as more AI-driven ways to identify candidates are developed.
Prior to joining the University at Buffalo in 2017, Reyes was an associate research scholar and project lead of the Holmes Data Science initiative at Princeton University. Before that, he worked at the National Security Agency as an applied research mathematician, where he developed algorithms and tools to automate time-consuming tasks for use by Agency analysts. He earned his PhD in applied mathematics from the University of Michigan in 2013.
The Department of Materials Design and Innovation was established in 2015 as a collaboration between the University at Buffalo College of Arts and Sciences and the School of Engineering and Applied Sciences. Its educational and research program is dedicated to training materials scientists and engineers in the methods of data driven discovery, design and innovation.
Spurred by an endowment from UB alumnus Erich Bloch, former director of the National Science Foundation, vice president of IBM and Medal of Technology and Innovation holder, MDI was launched with the goal of establishing a new paradigm for research and education. The department was built in five years, hiring an entirely new entourage of faculty and establishing a unique graduate and undergraduate curriculum to educate a new genre of material scientists.