Molecular Hypergraph Grammar Variational Autoencoder

Molecular optimization aims to discover novel molecules with desirable properties. Two fundamental challenges are: (i) it is not trivial to generate valid molecules in a controllable way due to hard chemical constraints such as the valency conditions, and (ii) it is often costly to evaluate a property of a novel molecule, and therefore, the number of property evaluations is limited.

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Cite this as

Hiroshi Kajino (2024). Dataset: Molecular Hypergraph Grammar Variational Autoencoder. https://doi.org/10.57702/21rnqr30

DOI retrieved: December 2, 2024

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Created December 2, 2024
Last update December 2, 2024
Defined In https://doi.org/10.48550/arXiv.1809.02745
Author Hiroshi Kajino