An Effective Pipeline for Training Variational Autoencoders for Synthesizable and Optimized Molecular Design
Variational auto-encoders (VAE) for molecular design and optimization have gained popularity due to their efficiency in exploring high-dimensional molecular space to identify novel molecules with various properties of interest. For example, when applied to drug discovery, one may want to optimize sm...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IEEE
2025-01-01
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| Series: | IEEE Access |
| Subjects: | |
| Online Access: | https://ieeexplore.ieee.org/document/10817611/ |