3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design.

Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang

Published in: ICML (2022)

Keyphrases

user interface
scale space
design decisions
data sets
data mining
genetic algorithm
artificial intelligence
website
case study
computer aided
engineering design
molecular dynamics