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SE(3)-equivariant prediction of molecular wavefunctions and electronic densities.
Oliver T. Unke
Mihail Bogojeski
Michael Gastegger
Mario Geiger
Tess Smidt
Klaus-Robert Müller
Published in:
NeurIPS (2021)
Keyphrases
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prediction accuracy
prediction model
drug design
prediction algorithm
protein structure prediction
prediction error
real time
data mining
three dimensional
protein structure
drug discovery
dna computing