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

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

Abstract 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 le...

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Bibliographic Details
Main Authors: Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
GNN
JT-VAE
Structure optimization
HOMO energy
Molecular design
Online Access:https://doi.org/10.1186/s13321-023-00681-4

Internet

https://doi.org/10.1186/s13321-023-00681-4

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