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Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning.
Somesh Mohapatra
Joyce An
Rafael Gómez-Bombarelli
Published in:
Mach. Learn. Sci. Technol. (2022)
Keyphrases
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graph representation
similarity computation
similarity measure
graph model
structural similarity
collaborative filtering
similarity search
similarity metrics
cosine similarity
data structure
clustering method
distance function