Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization

In this work, we provide further development of the junction tree variational autoencoder (JT VAE) architecture in terms of implementation and application of the internal feature space of the model. Pretraining of JT VAE on a large dataset and further optimization with a regression model led to a la...

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Detalles Bibliográficos
Autores principales: Kondratyev, Vladimir, Dryzhakov, Marian, Gimadiev, Timur, Slutskiy, Dmitriy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9893566/
https://www.ncbi.nlm.nih.gov/pubmed/36732800
http://dx.doi.org/10.1186/s13321-023-00681-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9893566/
https://www.ncbi.nlm.nih.gov/pubmed/36732800
http://dx.doi.org/10.1186/s13321-023-00681-4

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