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Permutationally Invariant Deep Learning Approach to Molecular Fingerprinting with Application to Compound Mixtures.
Andrei Buin
Hung Yi Chiang
S. Andrew Gadsden
Faraz A. Alderson
Published in:
J. Chem. Inf. Model. (2021)
Keyphrases
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deep learning
unsupervised feature learning
data sets
information retrieval
learning algorithm
decision making
object recognition
pairwise
higher order
decision support system
maximum likelihood
expectation maximization
unsupervised learning