The Open Reaction Database
Name
kearnes-et-al-2021-the-open-reaction-database.pdf
Description
Published version
Size
1.42 MB
Format
Adobe PDF
Checksum (MD5)
93bf3809950f67ee27ac8eabe68f7344
Author(s)
Kearnes, Steven M
Maser, Michael R
Wleklinski, Michael
Kast, Anton
Doyle, Abigail G
Dreher, Spencer D
Hawkins, Joel M
Jensen, Klavs F
Coley, Connor W
Date Issued
November 2, 2021
Journal
Journal of the American Chemical Society
Publisher
American Chemical Society
Citation
Steven M. Kearnes, Michael R. Maser, Michael Wleklinski, Anton Kast, Abigail G. Doyle, Spencer D. Dreher, Joel M. Hawkins, Klavs F. Jensen, and Connor W. Coley. Journal of the American Chemical Society 2021 143 (45), 18820-18826.
Version
Final published version
Abstract
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 technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. The data, schema, supporting code, and web-based user interfaces are all publicly available on GitHub. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivatives
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1021/jacs.1c09820
