Building AI models that understand chemical principles

MIT Associate Professor Connor Coley's research combines AI and chemical engineering to accelerate drug discovery. His lab develops computational models including ShEPhERD, which evaluates drug molecules based on 3D shape and protein interactions, and FlowER, a generative AI model that predicts chemical reaction products. A key differentiator in his approach is embedding fundamental chemical principles—like conservation of mass and reaction mechanisms—directly into the models, mirroring how expert chemists think. These tools are already being adopted by pharmaceutical companies.