Building AI models that understand chemical principles | MIT News
Building AI models that understand chemical principles | MIT News
https://news.mit.edu/2026/building-ai-models-with-chemical-principles-connor-coley-0520
Publish Date: 2026-05-20 00:00:00
Source Domain: news.mit.edu
Among all of the possible chemical compounds, it’s estimated that between 1020 and 1060 may hold potential as small-molecule drugs.
Evaluating each of those compounds experimentally would be far too time-consuming for chemists. So, in recent years, researchers have begun using artificial intelligence to help identify compounds that could make good drug candidates.
One of those researchers is MIT Associate Professor Connor Coley PhD ’19, the Class of 1957 Career Development Associate Professor with shared appointments in the departments of Chemical Engineering and Electrical Engineering and Computer Science and the MIT Schwarzman College of Computing. His research straddles the line between chemical engineering and computer science, as he develops and deploys computational models to analyze vast numbers of possible chemical compounds, design new compounds, and predict reaction pathways that could generate those compounds.
“It’s a very general approach that could be applied to any application of organic molecules, but the primary application that we think about is small-molecule drug discovery,” he says.
The intersection of AI and science
Coley’s interest in science runs in the family. In fact, he says, his family includes more scientists than non-scientists, including his father, a radiologist; his mother, who earned a degree in molecular biophysics and biochemistry before going to the MIT Sloan School of Management; and his grandmother, a math professor.
As a high school student in Dublin, Ohio, Coley participated in Science Olympiad competitions and graduated from high school at the age of 16. He then headed to Caltech, where he chose chemical engineering as a major because it offered a way to combine his interests in science and math.
During his undergraduate years, he also pursued an interest in computer science, working in a structural biology lab using the Fortran programming language to help solve the crystal structure…
