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GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
Octavian-Eugen Ganea
Lagnajit Pattanaik
Connor W. Coley
Regina Barzilay
Klavs F. Jensen
William H. Green Jr.
Tommi S. Jaakkola
Published in:
CoRR (2021)
Keyphrases
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decision trees
data mining
three dimensional
generation process
neural network ensemble
database
image sequences
geometric information
ensemble selection
neural network ensembles
machine learning
feature selection
ensemble methods
geometric structure
geometric transformations