Augmenting optimization-based molecular design with graph neural networks.
Shiqiang ZhangJuan S. CamposChristian FeldmannFrederik SandfortMiriam MatheaRuth MisenerPublished in: Comput. Chem. Eng. (2024)
Keyphrases
- neural network
- optimal design
- pattern recognition
- optimization algorithm
- knowledge based systems
- graph databases
- engineering design
- pairwise
- structured data
- multi layer
- microarray
- simultaneous optimization
- graph based algorithm
- graph mining
- directed acyclic graph
- connected components
- optimization problems
- case study
- genetic algorithm