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...
Main Authors: | Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy |
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Format: | Article |
Language: | English |
Published: |
BMC
2023-02-01
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Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | https://doi.org/10.1186/s13321-023-00681-4 |
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