Evaluating the roughness of structure-property relationships using pretrained molecular representations
نویسندگان
چکیده
Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of structure. When the correlation between structure and property weakens, dataset is described ``rough,'' but...
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ژورنال
عنوان ژورنال: Digital discovery
سال: 2023
ISSN: ['2635-098X']
DOI: https://doi.org/10.1039/d3dd00088e