Neural network trained to properly name organic molecules
Aug 2021, phys.org
Do you ever have a problem naming that smell? It's not just you. Science has this problem too, but maybe not for long.
Smells are volatile organic compounds that have evaporated and entered your nose. Although they almost always occur in combination with others and not in isolation, us humans want to reduce smells to their individual components, and then name them. After all, in order to think about something, you have to know it's name. (Is that true?)
The problem is that organic molecules are big, with lots of chemicals joined together in lots of ways, so coming up with a naming convention for all these permutations is hard. IUPAC, the International Union of Pure and Applied Chemistry, sets the convention for naming molecules. And boy is it complicated.
Take sugar, a common molecule known to us by its simple name "sucrose;" in IUPAC, it's called (2R,3R,4S,5S,6R)-2-[(2S,3S,4S, 5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Since we do live in the computer age, folks want to automate this naming process for when they discover new molecules. But as you can imagine by looking at the IUPAC name for sucrose, the algorithm at the core of that naming convention is really hard to write. So they decided to use a neural network instead.*
*I'm casually calling a neural network "neuromorphic," but in the past few years, real neuromorphic computers have forced a distinction here that I'm ignoring here for the sake of a more clickable title.
This new artificially intelligent chemical translator is not a magical structure-to-name translator that can just look at a chemical and give it a name; that's still out of reach. It does, however, translate between IUPAC and another naming convention called SMILES.
Trained on PubChem's 100 million molecules, this translator ultimately shows how the utility of the new approach of using neural networks to help us write algorithms from the bottom up instead of the top down, which really is a revolution in computing.
And if you think it would be cool to have robots that can smell, or to ensure that future humans maintain their sense of smell as they evolve into hyperdimensional algorithms, then making odors machine-readable is how you do that.
via Skolkovo Institute of Science and Technology, Lomonosov Moscow State University and start-up Syntelly: Lev Krasnov et al, Transformer-based artificial neural networks for the conversion between chemical notations, Scientific Reports (2021). DOI: 10.1038/s41598-021-94082-y
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