Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning
Abstract Designing molecules with desirable properties is a critical endeavor in drug discovery. Because of recent advances in deep learning, molecular generative models have been developed. However, the existing compound exploration models often disregard the important issue of ensuring the feasibi...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-02-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01437-x |
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