Graph neural networks with molecular segmentation for property prediction and structure-property relationship discovery.
Zhudan ChenDazi LiMinghui LiuJun LiuPublished in: Comput. Chem. Eng. (2023)
Keyphrases
- neural network
- graph properties
- graph structure
- multiscale
- topological properties
- graph representation
- region growing
- data mining
- neural network ensemble
- bipartite graph
- prediction accuracy
- level set
- pattern recognition
- three dimensional
- image segmentation
- segmentation method
- tree structure
- directed graph
- neural network model
- segmentation algorithm
- graphical models
- fuzzy logic