Associate Professor Rui Sun from the University of Hawaiʻi at Mānoa Department of Chemistry organized an international workshop on machine learning in molecular and multiscale simulations in Mesilla, New Mexico. This research helps scientists understand how molecules behave, much like predicting how ingredients mix in a recipe—but on a microscopic scale, shaping everything from new medicines to sustainable materials.
The workshop, held March 9–12 in Mesilla, New Mexico, brought together scientists from around the world, including experts from the U.S., Asia and Europe, to explore groundbreaking applications of artificial intelligence in chemistry. The workshop featured a diverse range of topics, from reaction dynamics of a few atoms to large-scale biophysical simulations involving millions of atoms. Discussions focused on how machine learning can advance the understanding of complex molecular interactions and revolutionize chemical research.
“This workshop brought together brilliant minds from around the world to push the boundaries of machine learning in chemistry,” said Sun. “The discussions and collaborations here will drive the next wave of breakthroughs in the field.”
Under Sun’s leadership, this year’s workshop upheld the tradition of excellence of Mesilla Chemistry Workshop—an annual, international gathering of leading scientists, founded by William L. Hase in 1997, focused on discussing a different topic at the frontiers of chemistry each year. Sun’s involvement in the workshop reinforces UH Mānoa’s role as a leader in computational chemistry and AI-driven scientific research.
The Department of Chemistry is housed in UH Mānoa’s College of Natural Sciences.
