UMD’s Pratyush Tiwary Receives Early Career Award from American Chemical Society
Tiwary was recognized for pioneering theoretical and computational methods that combine AI and statistical physics, which could yield new treatments for cancer and other human diseases.
University of Maryland Millard and Lee Alexander Professor Pratyush Tiwary received the 2025 Early Career Award in Theoretical Chemistry from the American Chemical Society (ACS)—an honor annually bestowed on one scientist anywhere in the world within the first 10 years of their independent career.
Tiwary was nominated for his interdisciplinary work that leverages statistical physics and computational tools to tackle some of the biggest challenges in biophysics, chemical physics and drug discovery. He said he was surprised to receive this award and is thankful for the many College of Computer, Mathematical, and Natural Sciences (CMNS) students in his research group who have contributed to his scientific discoveries over the years.
“I feel a sense of disbelief but also gratitude because it’s our CMNS students who enable everything,” Tiwary said. “Anytime I get an award or recognition, I just feel very lucky to have these students and postdocs that I work with, because without them, nothing would happen.”
Since joining UMD as an assistant professor in 2017, Tiwary has published more than 60 research papers while increasingly taking on new leadership roles and fostering collaborations across departments and disciplines. Now a professor in UMD’s Department of Chemistry and Biochemistry and Institute for Physical Science and Technology (IPST), Tiwary also leads therapeutic drug discovery research at the University of Maryland Institute for Health Computing (UM-IHC).
Tiwary’s research blends theoretical and computational methods—including artificial intelligence (AI)—to advance drug discovery and materials science. He pioneered RAVE, open-source software designed to speed up molecular simulations that typically take a long time to process. In 2024, Tiwary used RAVE to show that a stronger foundation of statistical mechanics can help improve Google’s AlphaFold technology, which uses AI to predict the structure of proteins, DNA and other biomolecules.
In research published in 2022, Tiwary used a computer simulation to determine what causes resistance to the cancer drug Gleevec at the molecular level. The methods Tiwary developed could help revolutionize drug design, yielding therapies that more efficiently target various diseases.
“It’s very exciting that all this theoretical chemistry work can now be translated to discovering actual drugs,” Tiwary said. “The next step is to discover proteins that are taking new structures and find molecules that bind to these structures, then come up with newer drugs that no one could have thought of.”
Tiwary pursues much of this research through the UM-IHC’s therapeutic drug discovery research center. Since joining UM-IHC in 2023, Tiwary filed two provisional patents for medical technologies: one is a method of predicting the different structures that RNA can take and the other helps design CAR T-cells, a form of immunotherapy.
“At UM-IHC, we are using these theoretical chemistry techniques to discover drugs for systemic hypertension, Alzheimer's and cancer through active collaborations with researchers from the University of Maryland, Baltimore,” Tiwary said. “Our patent for RNA structure prediction is a finalist for an Invention of the Year Award at College Park, and we have already launched a startup related to this work.”
Ultimately, Tiwary sees this ACS award as a reflection of his work's interdisciplinary and collaborative nature—not just with UM-IHC but also with IPST.
“This type of research could not have happened with students from only one department,” Tiwary said. “IPST runs the biophysics and chemical physics graduate programs, which are small, but my research wouldn't survive without them.”
Tiwary’s achievements will be publicly recognized during the ACS award reception this fall. He will also give a presentation on a subject central to his groundbreaking work: finding the right balance between AI and human research.
“My talk will be about how we can combine AI with theoretical chemistry to work on problems like RNA structure prediction and crystal nucleation,” Tiwary said. “My research is all about how AI is a helper. It’s not going to replace anything because neither theoretical chemistry nor AI alone can tackle these problems. If anything, AI is going to bring out the best in scientists.”
Tiwary’s talks continue to reach wider audiences. He was recently invited by the Wilson Center, a nonpartisan organization chartered by U.S. Congress, to teach Congressional staffers about the value of AI in science, with another session planned in April. For Tiwary, science communication is an increasingly important part of his work.
“That's something I'm feeling more and more passionate about these days—how to do science outreach, not just for high school kids and freshmen,” Tiwary said, “but for the highest levels of people in industry and government who can appreciate why academically funded science is relevant for AI.”
