Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.
Connor W. ColeyRegina BarzilayWilliam H. Green Jr.Tommi S. JaakkolaKlavs F. JensenPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- prediction accuracy
- graph embedding
- prediction model
- prediction algorithm
- drug design
- three dimensional
- graph representation
- artificial neural networks
- spectral embedding
- graph properties
- deep learning
- graph model
- prediction error
- random graphs
- information hiding
- protein structure prediction
- graph theory
- dna computing
- protein function prediction
- graph matching
- low dimensional