Neural graph distance embedding for molecular geometry generation.
Johannes T. MargrafPublished in: J. Comput. Chem. (2024)
Keyphrases
- geodesic distance
- three dimensional
- graph embedding
- neural network
- distance measure
- distance matrix
- network architecture
- nodes of a graph
- topological information
- graph structure
- random walk
- graph mining
- directed graph
- euclidean distance
- graph representation
- shortest path
- geometrical structure
- path length
- graph theory
- edge weights
- distance metric
- relative position
- hamming distance
- vector space
- geometric structure
- dna computing
- bipartite graph
- graph model
- nonlinear dimensionality reduction
- generation process
- graph databases
- weighted graph
- manifold learning
- clustering algorithm