Property-driven localization and characterization in deep molecular representations
Abstract Representation learning via pre-trained deep learning models is emerging as an integral method for studying the molecular structure–property relationship, which is then leveraged to predict molecular properties or design new molecules with desired attributes. We propose an unsupervised meth...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-09717-1 |
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