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Machine learning for smell: ordinal odor strength prediction of molecular perfumery components
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DOI：10.1039/d6ra01805j.png)
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Abstract
En 中文
Predicting olfactory perception directly from molecular structure is central to product design in a wide range of industries, such as perfumery, food and beverage, and health care. Among olfactory attributes, odor strength is a key factor in shaping odor perception, but its modeling has been impeded by scarce and fragmented intensity data. In this work, we introduce an ordinal odor strength data set of more than 2300 molecules by integrating two different public sources, mapping structures to odorless, low, medium, and high categories. Across several molecular encodings and supervised learning algorithms we compared different prediction strategies. Dimensionality reduction and SHAP analysis identified molecular shape, size and polarity as primary drivers, consistent with mass-transport constraints on volatility, sorption, and receptor access. This scalable ordinal framework enables reliable odor-strength estimation for novel molecules and provides a foundation for in silico fragrance design.
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