olBlend: Language-Guided Molecular Blend Retrieval with Mixture Odor Prediction
TL;DR
This work proposes olBlend, a language-guided framework for molecular mixture retrieval that uses MixPOM to predict odor probabilities for candidate molecular pairs and stores these predictions for retrieval, and uses a language model to translate each odor description into three types of semantic requirements.
Abstract
Converting open-ended natural-language odor descriptions into molecular mixtures that can be physically prepared from an available inventory remains an important challenge in computational olfaction. We propose olBlend, a language-guided framework for molecular mixture retrieval. olBlend first uses MixPOM to predict odor probabilities for candidate molecular pairs and stores these predictions for retrieval. It then uses a language model to translate each odor description into three types of semantic requirements: lead attributes that define the main odor, ambient attributes that describe its background, and absent attributes that should be avoided. A structured scoring algorithm uses the precomputed odor probabilities to score how well each candidate mixture meets these requirements, then retrieves and ranks mixtures from the available inventory. Evaluation on established odor datasets shows that MixPOM improves mixture odor prediction over averaged single-molecule predictions. Retrieval comparisons across natural-language queries demonstrate how background and exclusion requirements guide mixture selection. We further prepare retrieved formulations as physical odor samples, demonstrating the workflow from natural-language descriptions to realizable molecular formulations.
