Leveraging 2D molecular graph pretraining for improved 3D conformer generation with graph neural networks.
Kumail AlhamoudYasir GhunaimAbdulelah S. AlshehriGuohao LiBernard GhanemFengqi YouPublished in: Comput. Chem. Eng. (2024)
Keyphrases
- neural network
- graph theory
- random walk
- directed graph
- artificial neural networks
- graph representation
- graph model
- graph structure
- stable set
- graph search
- connected components
- fuzzy logic
- weighted graph
- graph partitioning
- graph theoretic
- edge weights
- bipartite graph
- neural network model
- directed acyclic graph
- high throughput
- undirected graph
- minimum spanning tree
- knn
- adjacency matrix
- data mining