Coley Research Group

Based in MIT’s Department of Chemical Engineering, we combine expertise in chemical engineering, computer science, and chemistry to improve the utility of computer-assistance for chemical discovery. The majority of our work is computational, but we maintain a strong interest in laboratory automation as applied to testing computational hypotheses, validating model predictions, and generating high-fidelity experimental data. We develop platform technologies and workflows with relevance to drug discovery, chemical synthesis, and materials science.

The group focuses on addressing the methodological challenges that have so far relegated autonomous discovery in the chemical sciences to proof-of-concept studies. We do this in order to:

• (a) accelerate the discovery of novel functional molecules, materials, and processes;
• (b) enhance understanding of the underlying chemical and physical processes that govern their behavior; and
• (c) reallocate human creativity to improving the process of conducting research and leverage AI-driven platforms to execute on that process.

  Scientific discovery is a problem of inference from incomplete and imperfect information, for which techniques in artificial intelligence are well-suited. However, there are a number of bottlenecks in our current approach to molecular discovery; overcoming them will require a number of methodological advances.