Molecular Graph Encoding Convolutional Neural Networks for Automatic Chemical Feature Extraction.
Youjun XuJianfeng PeiLuhua LaiPublished in: CoRR (2017)
Keyphrases
- convolutional neural networks
- feature extraction
- drug discovery
- semi automatic
- chemical reactions
- graph representation
- preprocessing
- graph structure
- random walk
- convolutional network
- graph theory
- graph matching
- directed graph
- principal component analysis
- image processing
- virtual screening
- chemical compounds
- image classification
- fully automatic
- frequency domain
- chemical reaction
- feature vectors
- structured data
- high dimensional
- connected components
- manifold learning
- bipartite graph
- dimensionality reduction
- weighted graph
- wavelet transform
- encoding scheme