AI Tool, Which Has Digested Nearly Every Reaction Ever Performed, Can Invent New Ways To Create Complex Molecules (nature.com) 41
An anonymous reader shares a research paper: Researchers have developed a 'deep learning' computer program that produces blueprints for the sequences of reactions needed to create small organic molecules, such as drug compounds. The pathways that the tool suggests look just as good on paper as those devised by human chemists. The tool is not the first software to wield AI instead of human skill and intuition. Yet chemists hail the development as a milestone, saying that it could speed up the process of drug discovery and make organic chemistry more efficient. "What we have seen here is that this kind of artificial intelligence can capture this expert knowledge," says Pablo Carbonell, who designs synthesis-predicting tools at the University of Manchester, UK, and was not involved in the work. He describes the effort as "a landmark paper."
[...] Chemists have conventionally scoured lists of reactions recorded by others, and drawn on their own intuition to work out a step-by-step pathway to make a particular compound. They usually work backwards, starting with the molecule they want to create and then analysing which readily available reagents and sequences of reactions could be used to synthesize it -- a process known as retrosynthesis, which can take hours or even days of planning. The new AI tool, developed by Marwin Segler, an organic chemist and artificial-intelligence researcher at the University of Munster in Germany, and his colleagues, uses deep-learning neural networks to imbibe essentially all known single-step organic-chemistry reactions -- about 12.4 million of them. This enables it to predict the chemical reactions that can be used in any single step. The tool repeatedly applies these neural networks in planning a multi-step synthesis, deconstructing the desired molecule until it ends up with the available starting reagents.
[...] Chemists have conventionally scoured lists of reactions recorded by others, and drawn on their own intuition to work out a step-by-step pathway to make a particular compound. They usually work backwards, starting with the molecule they want to create and then analysing which readily available reagents and sequences of reactions could be used to synthesize it -- a process known as retrosynthesis, which can take hours or even days of planning. The new AI tool, developed by Marwin Segler, an organic chemist and artificial-intelligence researcher at the University of Munster in Germany, and his colleagues, uses deep-learning neural networks to imbibe essentially all known single-step organic-chemistry reactions -- about 12.4 million of them. This enables it to predict the chemical reactions that can be used in any single step. The tool repeatedly applies these neural networks in planning a multi-step synthesis, deconstructing the desired molecule until it ends up with the available starting reagents.
I'm waiting for Slashdot to implement AI (Score:2, Funny)
I'm waiting for Slashdot to implement AI. To prevent duplicate posts like these.
https://science.slashdot.org/story/18/03/28/232206/new-deep-learning-software-knows-how-to-make-desired-organic-molecules
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But what if it was so smart that it prevented slashdot..?
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Other uses for AI (Score:1, Funny)
How about an AI tool that has digested every Slashdot article posted less than 48 hours ago so it doesn't get posted again? We can name it "Ed".
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Awesome! (Score:2)
Dupe-Finding AI (Score:1)
If only we had the ability to come up with an AI that would identify duplicate slashdot stories....
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You expect AI to be more than a set of programming instructions?
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Re: AI, Really? (Score:1)
It isn't. It's just programming. Doesn't matter how the data got in there, it's just data being executed upon by software like any other data being executed upon. This is Slashdot though, so OMG AI.
The Mystery of the Missing Segler (Score:2)
Here [sciencedirect.com] is the article which the Nature summary linked in the ./ summary summarizes.
The Nature summary links to that article and states "The new AI tool, developed by Marwin Segler, an organic chemist and artificial-intelligence researcher at the University of Münster in Germany..." Weirdly, Segler is not listed as an author on the article and none of the article's authors are at Münster. Even stranger, Segler is not even cited.
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Yes the post has the wrong article
Sounds like a smarter pruning branch analysis? (Score:3)
It's not a huge leap in AI or VI or whatever someone wants to call it these days, but it's a good application of 'deep learning'.
Oh but it isn't...! (Score:2)
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Queue up the guy that will say
Just one "guy"? I thought "queue" meant there would be more than one.
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Siri: Whip me up some Novichok 5 (Score:2)
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C'mon get with the spirit, I know exactly what to call it, the 'Novichok Device' https://en.wikipedia.org/wiki/... [wikipedia.org] ;D. Relevant, timely and probably accurate, you just know what they will be doing with it, especially the Poms, as in prisoner of his or her (don't want to offend alphabet community, heh, heh and silent 'H' of course) majesty.
Anything can be labeled 'AI' these days, I guess (Score:1)
Possible Alien life form biochemistry discoveries? (Score:2)
Ignoring this Repeated Post (Score:1)