Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptors.
Yun-Wen MaoRoman V. KremsPublished in: CoRR (2023)
Keyphrases
- low dimensional
- high dimensional
- higher dimensional
- input space
- feature representation
- euclidean space
- dimensionality reduction
- high dimensional data
- manifold learning
- space time
- space requirements
- data points
- lower dimensional
- data sets
- multiscale
- vector space
- multidimensional scaling
- pairwise distances
- principal component analysis
- shape descriptors
- keypoints
- nearest neighbor
- embedding space
- chemical reactions
- similarity measure