Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search.
Kathryn E. KirchoffJames WellnitzJoshua E. HochuliTravis MaxfieldKonstantin I. PopovShawn M. GomezAlexander TropshaPublished in: ECIR (2) (2024)
Keyphrases
- similarity search
- low dimensional
- high dimensional
- high dimensional data
- drug discovery
- manifold learning
- dimensionality reduction
- chemical reactions
- metric space
- vector space
- data points
- distance function
- euclidean space
- input space
- nearest neighbor search
- similarity retrieval
- principal component analysis
- similarity searching
- multimedia databases
- feature space
- similarity queries
- similarity measure
- indexing techniques
- dynamic time warping
- locality sensitive hashing
- cross view
- high dimensional spaces
- graph embedding
- multi dimensional
- nearest neighbor
- indexing structure
- hash functions
- approximate similarity search
- query processing
- efficient similarity search
- r tree
- databases
- similarity search in metric spaces
- image data
- database systems