Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning

Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning

<jats:title>Abstract</jats:title> <jats:p>The near-infinite chemical diversity of natural and artificial macromolecules arises from the vast range of possible component monomers, linkages, and polymers topologies. This enormous variety contributes to the ubiquity an...

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Bibliographic Details
Main Authors: Mohapatra, Somesh, An, Joyce, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: IOP Publishing 2022
Online Access:https://hdl.handle.net/1721.1/142530

Internet

https://hdl.handle.net/1721.1/142530

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