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Navigating the Fragrance Space Using Graph Generative Models and Predicting Odors.

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  • 1CSIR - Central Scientific Instruments Organisation, Sector 30-C, Chandigarh 160030, India.

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This study introduces generative models for creating novel molecules with predictable odor characteristics, achieving high accuracy in odor prediction and labeling. The research aims to accelerate fragrance discovery and olfactory research by providing accessible tools and models.

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Area of Science:

  • Computational chemistry
  • Machine learning
  • Cheminformatics

Background:

  • Traditional methods for odor exploration are limited.
  • Generative models offer a novel approach to chemical space navigation.

Purpose of the Study:

  • To develop and apply generative modeling for efficient odor prediction and molecule generation.
  • To correlate molecular features with odor likeliness and ensure model interpretability.

Main Methods:

  • Utilized generative modeling for molecule synthesis.
  • Implemented machine learning for odor prediction (ROC AUC 0.97) and labeling.
  • Employed SHAP for interpretability of odor-likeness correlations with physicochemical properties.

Main Results:

  • Successfully generated molecules with predicted odor profiles.
  • Achieved high accuracy in odor likeliness prediction (ROC AUC 0.97).
  • Established correlations between molecular features and odor characteristics.

Conclusions:

  • Generative models provide an efficient framework for exploring chemical space and predicting odor.
  • The developed methods and open-access resources can advance fragrance discovery and olfactory research.