ChemoVerse: Manifold traversal of latent spaces for novel molecule discovery.
Harshdeep SinghNicholas McCarthyQurrat Ul AinJeremiah HayesPublished in: CoRR (2020)
Keyphrases
- latent space
- riemannian manifolds
- low dimensional
- latent variables
- manifold structure
- manifold learning
- discovery process
- data structure
- lower dimensional
- parameter space
- gaussian process latent variable models
- euclidean space
- knowledge discovery
- pattern discovery
- high dimensional
- feature space
- tree structure
- geometric structure
- configuration space
- neural network
- gaussian process
- principal component analysis
- probabilistic model
- latent variable models
- scientific discovery
- hilbert space