Generating reaction trees with cascaded variational autoencoders.
J Chem Phys
; 156(4): 044117, 2022 Jan 28.
Article
em En
| MEDLINE
| ID: mdl-35105077
ABSTRACT
To develop useful drugs and materials, chemists synthesize diverse molecules by trying various reactants and reaction routes. Toward automating this process, we propose a deep generative model, called cascaded variational autoencoder (casVAE), for synthesizable molecular design. It generates a reaction tree, where the reactants are chosen from commercially available compounds and the synthesis route is constructed as a tree of reaction templates. The first part of casVAE is designed to generate a molecule called a surrogate product, while the second part constructs a reaction tree that synthesizes it. In benchmarking, casVAE showed its ability to generate reaction trees that yield high-quality and synthesizable molecules. An implementation of casVAE is publicly available at https//github.com/tsudalab/rxngenerator.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Japão