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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| 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 |