Evaluating the roughness of structure–property relationships using pretrained molecular representations
Quantitative structure–property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and property weakens, a dataset is described as “rough,” but this characteristic is partly a function of the chosen representat...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2025
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| Online Access: | https://hdl.handle.net/1721.1/158200 |