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Connor W. Coley

Connor W. Coley

Award Badge
Rising Stars
2025

D-Index & Metrics

Rising Stars

D-Index
51
Citations
11836
World Ranking
290
National Ranking
50

Chemistry

D-Index
51
Citations
13913
World Ranking
13782
National Ranking
3577

Engineering and Technology

D-Index
54
Citations
16308
World Ranking
3118
National Ranking
922

Research.com Recognitions

  • 2025 - Research.com Rising Stars Award

Overview

Connor W. Coley is affiliated with MIT in the United States. Their research focus spans multiple scientific fields, including computer science, materials science, and biochemistry, genetics, and molecular biology. Within these domains, they have contributed extensively to subfields such as materials chemistry, computational theory and mathematics, molecular biology, biomedical engineering, and artificial intelligence.

Their work covers a range of main topics, notably computational drug discovery methods and machine learning applications in materials science. Other topics addressed in their research include innovative microfluidic and catalytic techniques innovation, chemical synthesis and analysis, protein structure and dynamics, chemistry and chemical engineering, and click chemistry and applications.

Recent papers authored or coauthored by Coley demonstrate a focus on the intersection of artificial intelligence, chemistry, and materials science. Key recent publications include:

  • Scientific discovery in the age of artificial intelligence, 2023, Nature
  • The Synthesizability of Molecules Proposed by Generative Models, 2020, Journal of Chemical Information and Modeling
  • The Open Reaction Database, 2021, Journal of the American Chemical Society
  • Accelerating high-throughput virtual screening through molecular pool-based active learning, 2021, Chemical Science
  • Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis, 2020, Journal of Medicinal Chemistry

Frequent coauthors collaborating with Coley include:

  • Klavs F. Jensen
  • Wenhao Gao
  • Regina Barzilay
  • David Graff
  • Zhengkai Tu

Publication venues in which Coley has appeared most frequently reflect the interdisciplinary nature of their research. These include:

  • arXiv (Cornell University)
  • Journal of Chemical Information and Modeling
  • Chemical Science
  • bioRxiv (Cold Spring Harbor Laboratory)
  • Digital Discovery

Best Publications

  • Analyzing Learned Molecular Representations for Property Prediction.

    Kevin Yang;Kyle Swanson;Wengong Jin;Connor W. Coley

  • A robotic platform for flow synthesis of organic compounds informed by AI planning

    Connor W. Coley;Dale A. Thomas;Justin A. M. Lummiss;Jonathan N. Jaworski

  • Prediction of Organic Reaction Outcomes Using Machine Learning

    Connor W. Coley;Regina Barzilay;Tommi S. Jaakkola;William H. Green

  • Machine Learning in Computer-Aided Synthesis Planning

    Connor W Coley;William H Green;Klavs F Jensen

  • A graph-convolutional neural network model for the prediction of chemical reactivity

    Connor W. Coley;Wengong Jin;Luke Rogers;Timothy F. Jamison

  • Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

    Connor W. Coley;Regina Barzilay;William H. Green;Tommi S. Jaakkola

  • Using Machine Learning To Predict Suitable Conditions for Organic Reactions.

    Hanyu Gao;Thomas J. Struble;Connor W. Coley;Yuran Wang

  • Autonomous Discovery in the Chemical Sciences Part I: Progress.

    Connor W. Coley;Natalie S. Eyke;Klavs F. Jensen

  • Computer-Assisted Retrosynthesis Based on Molecular Similarity

    Connor W. Coley;Luke Rogers;William H. Green;Klavs F. Jensen

  • SCScore: Synthetic Complexity Learned from a Reaction Corpus.

    Connor W. Coley;Luke Rogers;William H. Green;Klavs F. Jensen

  • The Synthesizability of Molecules Proposed by Generative Models

    Wenhao Gao;Wenhao Gao;Connor W. Coley;Connor W. Coley

  • The Open Reaction Database.

    Steven M. Kearnes;Michael R. Maser;Michael Wleklinski;Anton Kast

  • BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules

    Tzyy-Shyang Lin;Connor Wilson Coley;Hidenobu Mochigase;Haley K. Beech

  • Accelerating high-throughput virtual screening through molecular pool-based active learning

    David E. Graff;Eugene I. Shakhnovich;Connor W. Coley

  • Autonomous Discovery in the Chemical Sciences Part II: Outlook.

    Connor W. Coley;Natalie S. Eyke;Klavs F. Jensen

  • Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

    Lior Hirschfeld;Kyle Swanson;Kevin Yang;Regina Barzilay

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

    Thomas J. Struble;Juan C. Alvarez;Scott P. Brown;Milan Chytil

  • RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application.

    Connor W Coley;William H Green;Klavs F Jensen

  • Evidential Deep Learning for Guided Molecular Property Prediction and Discovery.

    Ava P Soleimany;Ava P Soleimany;Ava P Soleimany;Alexander Amini;Samuel Goldman;Daniela Rus

  • Learning Retrosynthetic Planning through Simulated Experience.

    John S. Schreck;Connor W. Coley;Kyle J. M. Bishop

  • Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network

    Wengong Jin;Connor Wilson Coley;Regina Barzilay;Tommi S Jaakkola

  • Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing

    Robert W. Epps;Kobi C. Felton;Connor W. Coley;Milad Abolhasani

  • Photoredox Iridium–Nickel Dual-Catalyzed Decarboxylative Arylation Cross-Coupling: From Batch to Continuous Flow via Self-Optimizing Segmented Flow Reactor

    Hsiao-Wu Hsieh;Connor W. Coley;Lorenz M. Baumgartner;Klavs F. Jensen

  • Retrosynthesis Prediction with Conditional Graph Logic Network

    Hanjun Dai;Chengtao Li;Connor W. Coley;Bo Dai

Frequent Co-Authors

Cao Xiao
Cao Xiao General Electric (United Kingdom)
Jimeng Sun
Jimeng Sun University of Illinois at Urbana-Champaign
Kevin Van Geem
Kevin Van Geem Ghent University
Kyle J. M. Bishop
Kyle J. M. Bishop Columbia University

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