The science of smell lags behind many other fields. Light, for example, has been understood for centuries. In the 17th century, Isaac Newton used prisms to divide the white light of the sun into our now familiar red, orange, yellow, green, blue, indigo, and violet rainbow. Subsequent research revealed that what we perceive as different colors are actually different wavelengths . Glance at a color wheel and you get a simple representation of how those wavelengths compare, the longer reds and yellows transitioning into the shorter blues and purples. But smell has no such guide.
If wavelengths are the basic components of light, molecules are the building blocks of scents. When they get into our noses, those molecules interact with receptors that send signals to a small part of our brains called the olfactory bulb. Suddenly we think “mmm, popcorn!” Scientists can look at a wavelength and know what color it will look like, but they can’t do the same for molecules and smell.
The WIRED Guide to Artificial IntelligenceIn fact, it’s proven extremely difficult to figure out a molecule’s odor from its chemical structure. Change or remove one atom or bond, “and you can go from roses to rotten eggs,” says Wiltschko, who led the Google research team for the project.
There have been previous attempts to use machine learning to detect patterns that make one molecule smell like garlic and another like jasmine. Researchers created a DREAM Olfaction Prediction Challenge in 2015. The project crowdsourced scent descriptions from hundreds of people, and researchers tested different machine-learning algorithms to see if they could train them to predict how the molecules smell.Several other teams applied AI to that data and made successful predictions. But Wiltschko’s team took a different approach. They used something called a graph neural network, or GNN. Most machine-learning algorithms require information to come in a rectangular grid. But not all information fits into that format. GNNs can look at graphs, like networks of friends on social media sites or networks of academic citations from journals. They could be used to predict who your next friends on social media might be. In this case, the GNN could process the structure of each molecule and understand that in one molecule, a carbon atom was five atoms away from a nitrogen atom, for example.
The Google team used a set of nearly 5,000 molecules from perfumers who have expert noses and carefully matched each molecule with descriptions like “woody,” “jasmine,” or “sweet.” The researchers used about two-thirds of the data set to train the network, then tested whether it could predict the scents of the remaining molecules. It worked.
In fact, on its first iteration, the GNN worked as well as the models other groups had created. Wiltschko says that as the team refines the model, it could get even better: “We’ve pushed the field forward, I think.”