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arXiv · 2103.02565

GLAMOUR: Graph Learning over Macromolecule Representations

Somesh Mohapatra·Joyce An·Rafael Gómez-Bombarelli
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Abstract

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 and indispensability of macromolecules but hinders the development of general machine learning methods with macromolecules as input. To address this, we developed GLAMOUR, a framework for chemistry-informed graph representation of macromolecules that enables quantifying structural similarity, and interpretable supervised learning for macromolecules.

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Somesh Mohapatra, Joyce An, Rafael Gómez-Bombarelli. 2021-03-03. GLAMOUR: Graph Learning over Macromolecule Representations. https://arxiv.org/abs/2103.02565

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