Deep Learning for Odor Prediction on Aroma-Chemical Blends

Abstract

The application of deep-learning techniques to aroma chemicals has resulted in models that surpass those of human experts in predicting olfactory qualities. However, public research in this field has been limited to predicting the qualities of individual molecules, whereas in industry, perfumers and food scientists are often more concerned with blends of multiple molecules. In this paper, we apply both established and novel approaches to a data set we compiled, which consists of labeled pairs of molecules. We present graph neural network models that accurately predict the olfactory qualities emerging from blends of aroma chemicals along with an analysis of how variations in model architecture can significantly impact predictive performance. © 2025 The Authors. Published by American Chemical Society.