Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction.
Esther HeidWilliam H. Green Jr.Published in: J. Chem. Inf. Model. (2022)
Keyphrases
- machine learning
- graph representation
- chemical reaction
- graph properties
- machine learning methods
- random walk
- text mining
- machine learning algorithms
- reaction diffusion
- connected components
- graph theoretic
- data mining
- pairwise
- vector representation
- graph theory
- decision trees
- inductive learning
- computer vision
- graph representations
- global structure
- graph partitioning
- active learning
- directed graph
- natural language
- learning systems
- natural language processing
- support vector machine
- knowledge representation