Artificial Intelligence Solves Schrödinger’s Equation, a Fundamental Problem in Quantum Chemistry

SciTechDaily ^ | January 2, 2021 | Freie Universität Berlin

[BenLurkin]

Central to both quantum chemistry and the Schrödinger equation is the wave function – a mathematical object that completely specifies the behavior of the electrons in a molecule. The wave function is a high-dimensional entity, and it is therefore extremely difficult to capture all the nuances that encode how the individual electrons affect each other. Many methods of quantum chemistry in fact give up on expressing the wave function altogether, instead attempting only to determine the energy of a given molecule. This however requires approximations to be made, limiting the prediction quality of such methods.

Other methods represent the wave function with the use of an immense number of simple mathematical building blocks, but such methods are so complex that they are impossible to put into practice for more than a mere handful of atoms. “Escaping the usual trade-off between accuracy and computational cost is the highest achievement in quantum chemistry,” explains Dr. Jan Hermann of Freie Universität Berlin, who designed the key features of the method in the study. “As yet, the most popular such outlier is the extremely cost-effective density functional theory. We believe that deep “Quantum Monte Carlo,” the approach we are proposing, could be equally, if not more successful. It offers unprecedented accuracy at a still acceptable computational cost.”

The deep neural network designed by Professor Noé’s team is a new way of representing the wave functions of electrons. “Instead of the standard approach of composing the wave function from relatively simple mathematical components, we designed an artificial neural network capable of learning the complex patterns of how electrons are located around the nuclei,”

[SpaceBar]

AI assisted Hartree-Fock... basically.

[dp0622]

I love reading about quantum physics. I love the “spooky” physics.

I just don’t understand it that well.

2 states at once.

Maybe I misunderstand it all.

You can’t be HERE and THERE.

You cant be ALIVE and DEAD.

It’s just too above my head.

[Hambone 1934]

Sheldon from BIG BANG THEORY will be upset he didn’t solve it,.....

[SuperLuminal]

AI increased funding justification...
Fake news... Propaganda with just enough elements of truth (science) sprinkled in...

[Paladin2]

Does this new Wave Function explain Dr. Jill well?

[airborne]

So is the cat dead or alive?

🐈

[Deaf Smith]

So, is the cat alive?

[algore]

I wonder how many Artificial Cats have to be killed to satisfy this curiosity ?

https://qz.com/1144169/the-ethereum-world-is-now-obsessed-with-breeding-cartoon-cats/

[TigersEye]

As best that I can understand this the answer is “yes.”

[17th Miss Regt]

Probably.

[No.6]

The cat is just a metaphor for not knowing until looking not only brings certainty but also influences the answer.

[Billthedrill]

So is the cat dead or alive?

We don't know. But the cat does.

[Spacetrucker]

Sad thing is he’s likely the least intelligent IRL from that show; the woman that plays his gf is an actual genius IRL.

[SpaceBar]

If you expose a neural network to enough empirical molecular orbitals, it’s going to notice ‘patterns’ that are better than using say the radial solution of hydrogen (a gaussian). Picking chinese faces out of a crowd of billions is actually trickier.

[Celtic Conservative]

Schrodinger’s cat will be relieved to hear that.

CC

[KarlInOhio]

One failing of Schrödinger is that he did not consider that cats have nine lives, so one cat in the box can exist in up to 512 simultaneous states instead of merely 2.

[Celtic Conservative]

And how does this relate to Heisenberg’s uncertainty principle?

CC

[tarpit]

I try to work on the easier problems. Like the chicken or the egg, for example. I finally figured out how to solve it. I ordered both on Amazon. I will let you know.

[E. Pluribus Unum]

Neural networks can only memorize.

There is no intelligence about them.