Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning.

ABSTRACT: Deep learning approaches are widely used to search molecular structures for a candidate drug/material. The basic approach in drug/material candidate structure discovery is to embed a relationship that holds between a molecular structure and the physical property into a low-dimensional vector space (chemical space) and search for a candidate molecular structure in that space based on a desired physical property value. Deep learning simplifies the structure search by efficiently modeling the structure of the chemical space with greater detail and lower dimensions than the original input space. In our research, we propose an effective method for molecular embedding learning that combines variational autoencoders (VAEs) and metric learning using any physical property. Our method enables molecu

SUBMITTER: Koge D 

PROVIDER: S-EPMC7900996 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature