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GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
Octavian Ganea
Lagnajit Pattanaik
Connor W. Coley
Regina Barzilay
Klavs F. Jensen
William H. Green Jr.
Tommi S. Jaakkola
Published in:
NeurIPS (2021)
Keyphrases
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ensemble learning
ensemble methods
geometric information
databases
decision trees
data sets
neural network
information retrieval
information systems
case study
three dimensional
evolutionary algorithm
high order
random forests
geometric structure
generation process