- Keller, Andreas;
- Gerkin, Richard C;
- Guan, Yuanfang;
- Dhurandhar, Amit;
- Turu, Gabor;
- Szalai, Bence;
- Mainland, Joel D;
- Ihara, Yusuke;
- Yu, Chung Wen;
- Wolfinger, Russ;
- Vens, Celine;
- schietgat, leander;
- De Grave, Kurt;
- Norel, Raquel;
- Consortium, DREAM Olfaction Prediction;
- Stolovitzky, Gustavo;
- Cecchi, Guillermo A;
- Vosshall, Leslie B;
- meyer, pablo
It is still not possible to predict whether a given molecule will have a perceived odor or what olfactory percept it will produce. We therefore organized the crowd-sourced DREAM Olfaction Prediction Challenge. Using a large olfactory psychophysical data set, teams developed machine-learning algorithms to predict sensory attributes of molecules based on their chemoinformatic features. The resulting models accurately predicted odor intensity and pleasantness and also successfully predicted 8 among 19 rated semantic descriptors ("garlic," "fish," "sweet," "fruit," "burnt," "spices," "flower," and "sour"). Regularized linear models performed nearly as well as random forest-based ones, with a predictive accuracy that closely approaches a key theoretical limit. These models help to predict the perceptual qualities of virtually any molecule with high accuracy and also reverse-engineer the smell of a molecule.