Embedding of FDA Approved Drugs in Chemical Space Using Cascade Autoencoder with Metric Learning.
Jungwoo KimSangsoo LimSangseon LeeChangyun ChoSun KimPublished in: BigComp (2022)
Keyphrases
- metric learning
- maximum variance unfolding
- distance metric
- distance metric learning
- vector space
- nonlinear dimensionality reduction
- learning tasks
- dimensionality reduction
- multi task
- distance function
- semi supervised
- low dimensional
- kernel matrix
- drug discovery
- pairwise
- feature space
- neural network
- feature extraction
- mahalanobis metric
- geodesic distance
- subject to linear constraints
- input space
- semi supervised learning
- domain knowledge
- image processing
- machine learning