DSC internal talk in May

Assoc. Prof. Naoaki Ono gave a lecture in May.

The details are as follows.

 

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Assoc. Prof. Naoaki Ono (Computational Systems Biology Laboratory)

TITLE:  Embedding Natural Organic Compounds into Latent Space by Autoencoder Using Molecular Hypergraph Grammar

Abstract:

We propose a model for embedding natural organic compounds into a latent space using a molecular hypergraph grammar-based autoencoder.
The goal is to capture the inherent structural features and chemical properties of organic compounds in a compact and meaningful representation. The encoder maps the input compounds, represented as hypergraphs, into a lower-dimensional latent space.
To evaluate the effectiveness of our approach, we construct a classifier of the organic compounds into manually annotated hierarchical categories such as Terpenoids-Triterpenoids-Limonoids, etc.
This embedding enables various downstream applications, such as compound clustering, similarity searching, and property prediction.