Local Subgroup Discovery for Eliciting and Understanding New Structure-Odor Relationships

From a molecule to the brain perception, olfaction is a complex phenomenon that remains to be fully understood in neuroscience. A challenge is to establish comprehensive rules between the physicochemical properties of the molecules (e.g., weight, atom counts) and specific and small subsets of olfactory qualities (e.g., fruity, woody). This problem is particularly difficult as the current knowledge states that molecular properties only account for \(30\,\%\) of the identity of an odor: predictive models are found lacking in providing universal rules. However, descriptive approaches enable to elicit local hypotheses, validated by domain experts, to understand the olfactory percept. Based on a new quality measure tailored for multi-labeled data with skewed distributions, our approach extracts the top-k unredundant subgroups interpreted as descriptive rules \(description \rightarrow \{subset\ of\ labels\}\). Our experiments on benchmark and olfaction datasets demonstrate the capabilities of our approach with direct applications for the perfume and flavor industries.