Using GNN property predictors as molecule generators
Abstract Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational and automated discovery pipelines. In this article, we exploit the invertible nature of these neural networks to directly generate molecular structures with...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-59439-1 |
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