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.
The chief enemy of computer-aided chemical design is the Schrödinger equation. In theory, this mathematical beast can be solved to give the probability that electrons in an atom or molecule will be in certain positions, giving rise to chemical and physical properties.
But because the equation increases in complexity as more electrons and protons are introduced, exact solutions only exist for the simplest systems: the hydrogen atom, composed of one electron and one proton, and the hydrogen molecule, which has two electrons and two protons.
This complexity rules out the possibility of exactly predicting the properties of large molecules that might be useful for engineering or medicine. "It's out of the question to solve the Schrödinger equation to arbitrary precision for, say, aspirin," says von Lilienfeld.
So he and his colleagues bypassed the fiendish equation entirely and turned instead to a computer-science technique.
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