Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs.

Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu

Published in: AAAI (2023)

Keyphrases

energy consumption
graph matching
energy minimization
energy efficiency
three dimensional
low energy
weighted graph
drug discovery
series parallel
multiresolution
pairwise
rotation invariant
graph mining
complex structures
graph representation
data sets
drug design