Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds.
Jaiveer GillRatul ChakrabortyReetham GubbaAmy LiuShrey JainChirag IyerObaid KhwajaSaurav KumarPublished in: CoRR (2023)
Keyphrases
- unsupervised learning
- chemical compounds
- drug discovery
- dimensionality reduction
- cluster analysis
- supervised learning
- semi supervised
- clustering algorithm
- structural features
- object recognition
- machine learning
- k means
- clustering method
- high dimensional data
- feature selection
- early stage
- distance measure
- model selection
- text classification
- pattern recognition
- learning algorithm