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Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints.
Obaidur Rahaman
Alessio Gagliardi
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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deep learning
graph cuts
unsupervised feature learning
higher order
unsupervised learning
energy function
markov random field
dna computing
mental models
machine learning
three dimensional
deep architectures
virtual screening
probabilistic model
decision support system
drug discovery