Skip to Content
Uncategorized

A Translation Algorithm Can Predict the “Language” of a Chemical Reaction

December 4, 2017

By thinking of organic chemistry as words and sentences instead of atoms and molecules, researchers have found a way for artificial intelligence to predict chemical reactions.

In a paper published on arXiv by researchers at IBM and being presented at this week’s Neural Information Processing Systems (NIPS) conference, the researchers demonstrate that by treating reaction predictions as a translation problem, they could come up with the correct reaction more often than was possible with previous models.

“Intuitively, there is an analogy between a chemist’s understanding of a compound and a language speaker’s understanding of a word,” the researchers write.

Using a neural network often used in machine translation, the researchers trained the system on a data set that included 395,496 reactions. From that data, the neural net had to learn the “syntax” of reactions to be able to predict unseen compounds. The algorithm gave researchers a list of the top five most likely reactions, and the top prediction was correct 80 percent of the time, beating another model that tried to predict reactions by six percentage points.

There are millions of chemical reactions that have yet to be documented, so this approach could help speed up research for things like drug discovery. But researchers say that as more data gets added to the models, more double-checking will have to take place. Teodoro Laino, one of the researchers, told IEEE Spectrum that they “didn't create this tool to replace organic chemists, but to help them.”

Keep Reading

Most Popular

A Roomba recorded a woman on the toilet. How did screenshots end up on Facebook?

Robot vacuum companies say your images are safe, but a sprawling global supply chain for data from our devices creates risk.

A startup says it’s begun releasing particles into the atmosphere, in an effort to tweak the climate

Make Sunsets is already attempting to earn revenue for geoengineering, a move likely to provoke widespread criticism.

10 Breakthrough Technologies 2023

Every year, we pick the 10 technologies that matter the most right now. We look for advances that will have a big impact on our lives and break down why they matter.

These exclusive satellite images show that Saudi Arabia’s sci-fi megacity is well underway

Weirdly, any recent work on The Line doesn’t show up on Google Maps. But we got the images anyway.

Stay connected

Illustration by Rose Wong

Get the latest updates from
MIT Technology Review

Discover special offers, top stories, upcoming events, and more.

Thank you for submitting your email!

Explore more newsletters

It looks like something went wrong.

We’re having trouble saving your preferences. Try refreshing this page and updating them one more time. If you continue to get this message, reach out to us at customer-service@technologyreview.com with a list of newsletters you’d like to receive.