AI predicts chemicals’ smells from their structures

Neural network can provide descriptions, such as ‘grassy’, for a wide variety of molecules, including some that don’t exist in nature.

An artificial-intelligence system can describe how compounds smell simply by analysing their molecular structures — and its descriptions are often similar to those of trained human sniffers.

The researchers who designed the system used it to list odours, such as ‘fruity’ or ‘grassy’, that correspond to hundreds of chemical structures. This odorous guidebook could help researchers to design new synthetic scents and might provide insights into how the human brain interprets smell.

The research is reported today in Science¹.

A whiff of a memory

Smells are the only type of sensory information that goes directly from the sensory organ — the nose, in this case — to the brain’s memory and emotional centres; the other kinds of sensory input first pass through other brain regions. This direct route explains why scents can evoke specific, intense memories.

“There’s something special about smell,” says neurobiologist Alexander Wiltschko. His start-up company, Osmo in Cambridge, Massachusetts, is a spin-off from Google Research that is trying to design new smelly molecules, or odorants.

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