ICVAE: Interpretable Conditional Variational Autoencoder for De Novo Molecular Design

Recent studies have demonstrated that machine learning-based generative models can create novel molecules with desirable properties. Among them, Conditional Variational Autoencoder (CVAE) is a powerful approach to generate molecules with desired physiochemical and pharmacological properties. However...

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Bibliographic Details

Published in:	International journal of molecular sciences Vol. 26; no. 9; p. 3980
Main Authors:	Fan, Xiaqiong, Fang, Senlin, Li, Zhengyan, Ji, Hongchao, Yue, Minghan, Li, Jiamin, Ren, Xiaozhen
Format:	Journal Article
Language:	English
Published:	Switzerland MDPI AG 23.04.2025 MDPI
Subjects:	Algorithms Autoencoder Drug Design Drug development Drug Discovery - methods Kinases Machine Learning Neural networks Normal distribution Optimization drug discovery variational autoencoder molecular generation
ISSN:	1422-0067, 1661-6596, 1422-0067
Online Access:	Get full text
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