Connor W. Coley

About

Connor W. Coley is the Class of 1957 Career Development Professor and an Associate Professor of Chemical Engineering, Electrical Engineering, and Computer Science at MIT. His research focuses on chemical engineering, with particular emphasis on the development and application of machine learning and data-driven approaches to accelerate chemical discovery and process design. As a faculty member within the Department of Chemical Engineering, he contributes to advancing the understanding and innovation in chemical engineering through integrating computational methods with experimental research.

Research topics

• Computer Science
• Artificial Intelligence
• Machine Learning
• Chemistry
• Cognitive science
• Data science
• Information Retrieval
• Data Mining
• World Wide Web
• Database

Selected publications

• Scientific discovery in the age of artificial intelligence

  Nature · 2023 · 1538 citations

  PublisherDOI

• The Synthesizability of Molecules Proposed by Generative Models

  Journal of Chemical Information and Modeling · 2020 · 390 citations

  Senior authorCorresponding

  molecular generation and optimization, catalyzed by the development of new deep learning approaches. These techniques can suggest novel molecular structures intended to maximize a multiobjective function, e.g., suitability as a therapeutic against a particular target, without relying on brute-force exploration of a chemical space. However, the utility of these approaches is stymied by ignorance of synthesizability. To highlight the severity of this issue, we use a data-driven computer-aided synt…

  DOI

• The Open Reaction Database

  Journal of the American Chemical Society · 2021 · 329 citations

  Senior authorCorresponding

  Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks are currently stored in various formats, often unstructured, which presents a significant barrier to downstream applications, including the training of machine-learning models. We present the Open Reaction Database (ORD), an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging t…

  DOI

• Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

  Journal of Medicinal Chemistry · 2020 · 241 citations

  synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 chemical and pharmaceutical company members. Together, we wrote this perspective to share how we think predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS…

  DOI

• A generative deep learning approach to de novo antibiotic design

  Cell · 2025-08-15 · 51 citations

  articleOpen access
  PublisherOA PDFDOI

Recent grants

• CAREER: Development of Novel Domain-Tailored Machine Learning Tools for Organic Reaction Development and Discovery

  NSF · $650k · 2022–2027

• Informatics and Machine Learning Modules for Research Planning, Scheduling, Simulation, and Optimization in the ASPIRE Autonomous Laboratory

  NIH · $1.1M · 2022–2024

Frequent coauthors

• Klavs F. Jensen

  Massachusetts Institute of Technology

  71 shared

• Regina Barzilay

  38 shared

• William H. Green

  Massachusetts Institute of Technology

  33 shared

• Tommi Jaakkola

  24 shared

• Thijs Stuyver

  Chimie ParisTech

  24 shared

• Wenhao Gao

  21 shared

• David Graff

  Harvard University

  21 shared

• Natalie S. Eyke

  Massachusetts Institute of Technology

  19 shared

Labs

• MIT ChemEPI

Education

• Ph.D., Chemical Engineering

  Massachusetts Institute of Technology

  2010

• M.S., Chemical Engineering

  Massachusetts Institute of Technology

  2006

• B.S., Chemical Engineering

  University of California, Berkeley

  2004

Awards & honors

• James W. Swan Outstanding Faculty Award (2026)
• Selected to Participate, Grainger Foundation Frontiers of En…
• James W. Swan Outstanding Faculty (2025)
• Camille Dreyfus Teacher-Scholar Award (2025)
• Scialog Funding for Automated Laboratories (2024)

Similar researchers at Massachusetts Institute of Technology

• Paula T. Hammondh-132
• Martin Z. Bazanth-114