Theoretical and Computational Chemistry

Why does that molecule smell?

Authors

Abstract

Learning structure-scent relationships is a complex challenge due to both the large chemical space of odorous molecules and the molecular biology of a smell. We empirically fit structure-scent relationships by training an accurate graph neural network and then explaining its predictions. We use counterfactuals and descriptor attribution to generate explanations for the 112 scents in the Leffingwell Odor Dataset (Sanchez-Lengeling et al., 2019). Then we use natural language processing to summarize the quantitative explanations into text. The complete process goes from data to a natural language explanation with the aim of determining structure-scent relationships.

Content

Thumbnail image of Smell_XAI.pdf

Supplementary weblinks

Code
Code for methods described in the paper.