Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search.
Kathryn E. KirchoffJames WellnitzJoshua E. HochuliTravis MaxfieldKonstantin I. PopovShawn M. GomezAlexander TropshaPublished in: CoRR (2024)
Keyphrases
- similarity search
- low dimensional
- high dimensional
- high dimensional data
- drug discovery
- vector space
- manifold learning
- chemical reactions
- dimensionality reduction
- metric space
- distance function
- euclidean space
- multimedia databases
- indexing techniques
- input space
- data points
- similarity queries
- cross view
- similarity searching
- r tree
- principal component analysis
- feature space
- efficient similarity search
- nearest neighbor search
- nearest neighbor
- binary codes
- high dimensional spaces
- hash functions
- similarity retrieval
- metric access methods
- similarity measure
- query processing
- knn
- data sets
- similarity search in metric spaces
- indexing structure
- dynamic time warping
- multi dimensional
- training data
- feature extraction
- decision trees
- computer vision