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PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties.
Maho Nakata
Tomomi Shimazaki
Masatomo Hashimoto
Toshiyuki Maeda
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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data sets
molecular structures
molecular structure
molecular interactions
real world
neural network
synthetic data
structural properties
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drug discovery
chemical reactions
databases
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three dimensional
training data
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