Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks.
Shoichi IshidaKei TerayamaRyosuke KojimaKiyosei TakasuYasushi OkunoPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- graph layout
- prediction accuracy
- graph drawing
- small world
- edge weights
- neural network ensemble
- average degree
- graph model
- fully connected
- graph structures
- graph theory
- graph theoretic
- directed acyclic graph
- prediction error
- prediction model
- social networks
- protein interaction networks
- dynamic networks
- degree distribution
- heterogeneous networks
- data analysis
- graph representation
- data visualization
- network analysis
- weighted graph
- bipartite graph
- connected components
- structured data
- random walk
- spanning tree
- information visualization
- graph mining
- prediction algorithm
- structural patterns
- complex networks
- network structure