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Augmenting optimization-based molecular design with graph neural networks.
Shiqiang Zhang
Juan S. Campos
Christian Feldmann
Frederik Sandfort
Miriam Mathea
Ruth Misener
Published in:
CoRR (2023)
Keyphrases
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neural network
optimal design
global optimization
graph representation
optimization problems
knowledge based systems
molecular dynamics
genetic algorithm
self organizing maps
neural network model
graph matching
graph theory
optimization process
design tools