Molecules From Scratch Without the Fiendish Physics

Molecules From Scratch Without the Fiendish Physics

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A suite of artificial intelligence algorithms may become the ultimate chemistry set. Software can now quickly predict a property of molecules from their theoretical structure. Similar advances should allow chemists to design new molecules on computers instead of by lengthy trial-and-error.

Our physical understanding of the macroscopic world is so good that everything from bridges to aircraft can be designed and tested on a computer. There’s no need to make every possible design to figure out which ones work. Microscopic molecules are a different story. “Basically, we are still doing chemistry like Thomas Edison,” says Anatole von Lilienfeld of Argonne National Laboratory in Lemont, Illinois.

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