Coley, Connor W.

Analyzing Learned Molecular Representations for Property Prediction

Yang, K., Swanson, K., Jin, W., Coley, C., Eiden, P., Gao, H., Guzman-Perez, A., Hopper, T., Kelley, B., Mathea, M., et al. (2019) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 1,923

Scientific discovery in the age of artificial intelligence.

Wang, H., Fu, T., Du, Y., Gao, W., Huang, K., Liu, Z., Chandak, P., Liu, S., Van Katwyk, P., Deac, A., et al. (2023) · Nature

Artificial Intelligence ApplicationsMachine Learning in Materials Science

Cited by 1,823

Machine Learning in Computer-Aided Synthesis Planning

Coley, C. W., Green, W. H., & Jensen, K. F. (2018) · Accounts of Chemical Research

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 704

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

Coley, C. W., Jin, W., Rogers, L., Jamison, T. F., Jaakkola, T. S., Green, W. H., Barzilay, R., & Jensen, K. F. (2019) · Chemical Science

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 679

Convolutional embedding of attributed molecular graphs for physical property prediction

Coley, C. W., Barzilay, R., Green, W. H., Jaakkola, T. S., & Jensen, K. F. (2017) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsGraph theory and applications

Cited by 470

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

Gao, H., Struble, T. J., Coley, C. W., Wang, Y., Green, W. H., & Jensen, K. F. (2018) · ACS Central Science

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 431

SCScore: Synthetic Complexity Learned from a Reaction Corpus

Coley, C. W., Rogers, L., Green, W. H., & Jensen, K. F. (2018) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 381

Artificial intelligence foundation for therapeutic science

Huang, K., Fu, T., Gao, W., Zhao, Y., Roohani, Y., Leskovec, J., Coley, C. W., Xiao, C., Sun, J., & Zitnik, M. (2022) · Nature Chemical Biology

Computational Drug Discovery MethodsArtificial Intelligence in Healthcare and Education

Cited by 207

Neural scaling of deep chemical models

Frey, N. C., Soklaski, R., Axelrod, S., Samsi, S., Gómez-Bombarelli, R., Coley, C. W., & Gadepally, V. (2023) · Nature Machine Intelligence

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 125

Machine learning modeling of family wide enzyme-substrate specificity screens

Goldman, S., Das, R., Yang, K. K., & Coley, C. W. (2022) · PLOS Computational Biology

Computational Drug Discovery MethodsMachine Learning in Bioinformatics

Cited by 120

Annotating metabolite mass spectra with domain-inspired chemical formula transformers

Goldman, S., Wohlwend, J., Stražar, M., Haroush, G., Xavier, R. J., & Coley, C. W. (2023) · Nature Machine Intelligence

Metabolomics and Mass Spectrometry StudiesMass Spectrometry Techniques and Applications

Cited by 87

DNA-encoded library-enabled discovery of proximity-inducing small molecules

Mason, J. W., Chow, Y. T., Hudson, L., Tutter, A., Michaud, G., Westphal, M. V., Shu, W., Ma, X., Tan, Z. Y., Coley, C. W., et al. (2024) · Nature Chemical Biology

Protein Degradation and InhibitorsChemical Synthesis and Analysis

Cited by 83

Neural Scaling of Deep Chemical Models

Frey, N., Soklaski, R., Axelrod, S., Samsi, S., Gomez-Bombarelli, R., Coley, C., & Gadepally, V. (2022) · ChemRxiv

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 20