Solving Schrödinger‘s Equations With Quantum AI

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Quantum chemistry is based on wave-function calculations. But these are more than extremely difficult. An AI called PauliNet should be the solution for the quantum monsters.


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Image by Gerd Altmann from Pixabay

Nobody should be surprised that artificial intelligence is being used to solve complex calculations. Now, a team of scientists from Freie Universität Berlin developed a new artificial intelligence that calculates the ground state of Schrödinger‘s equation in quantum chemistry. The goal of quantum chemistry is to predict the chemical and physical properties of molecules based purely on the arrangement of the atoms in space.

If this approach works then we could circumvent difficult and time-consuming laboratory experiments. Theoretically, this should be possible by solving Schrödinger‘s equations. But in practice, this is extremely hard. So far it was impossible in real life to find a precise solution of a particular molecule that could be calculated.

Frank Noé and his colleagues now trained an artificial intelligence that achieves an unprecedented combination of calculation precision while still being effective. Researchers believe that their approach can significantly help quantum chemistry. The results of their research were published in the journal Nature Chemistry.

The key for both quantum chemistry and Schrödinger‘s equation is the wave function. This is a mathematical object that completely describes the behavior of electrons in a molecule. The wave function is multi-dimensional, and it is challenging to grasp all the nuances of the behavior of individual atoms. The approaches to quantum chemistry thus forget about the complete wave function and focus purely on determining the energy of the molecule in question. But that requires approximations that reduce the quality of predictions made by these approaches. Different methods use the wave function by using a large number of simpler mathematical calculation blocks. But even these calculations is so immensely complex that they can be used only for molecules with very few atoms.

Noé and his team used the Quantum Monte Carlo method. This is a specific variant of a favorite stochastic method based on a large number of simulations of the studied system that uses pseudo-random numbers. Their AI can take in the complex arrangement of atoms around nuclei. And because it also takes the Pauli exclusion principle it was named PauliNet.

While there still is a lot of work to be done before the scientists will be ready to send out PauliNet into industrial applications but even now it is a breakthrough in the terrible field of quantum chemistry calculations and opens up new approaches for the field.

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7 comments
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Too bad Schrödinger's ideas about his experiment have nothing to do with reality.

Soooo, starting from a false premise will lead to nothing, even given far more advanced computers/computing.


In trying to come up with a test that would be 50/50, he instead came up with a meaningless exercise and proof that the universe is not what particle physics says it is.

  1. everyone in the universe knows whether the cat is alive or dead. We are all connected.
  2. The wave forms affect (going back in time) the radioactive decay to bring about the current future. (there is no chance involved)
  3. The humans and cat (testers') emotions have almost 100% control of the outcome.
  4. There may be two or more universes that spawn from this point depending on the needs of the emotions of the testers.
  5. ...
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It is kind of depressing to read such a comment under a nice divulgative post. Maybe it could be useful for someone else an answer to your affirmations.

  1. How do you know the state of the cat? Did you measure it? When you measure it, them everyone knows, otherwise no. Yes, we are connected because of internet and other means...any other "force" would be involved only if you are in Star Wars.
  2. The waveforms of what? OFC a waveform of the interaction (proton-neutron, particle-nucleus, etc.) somehow affects the decay, but a waveform is telling you the probability of that phenomenon to happen. It is not deterministic.
  3. Emotions? Really?
  4. See point 3. In any case, multiverse interpretation of Quantum Mechanics has been proposed long time ago, and as an interpretation, it is more metaphysics than physics itself, and it does not really hold a meaning, it is speculation.
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@builderofcastles holds his opinions and he is unlikely to change them.

I am glad though that you like my post :)

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I am not even imagining to change his opinions.
I just wanted to point out that your post is about a great thing and I was kind of being Schrödinger's attorney ;)

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Yes, what i often state flies in the face of materialist physics.
That is because modern materialist physics is at best severely hampered by disconnecting itself from metaphysics.

Many people notice and talk about a feeling of knowing that someone they cared about died.
There are people who have worked to make this sense even stronger, and can tell much more about any living entity.
It is only because we ignore such things as superstition, that we all do not work on our extra senses.
I have had too much experiences with such to start ignoring them.

Time has a waveform. Time is a loop, a circle. And thus, its form is that of wave function.
Further, talking about Schrödinger, you should be familiar with "wave forms collapsing."
This is why i used this terminology.

Yes, its all about emotions.
When you change time lines. When you try to change a future. Its all about emotions.
It doesn't matter one iota what you do, if you do not change the emotional structure, that future will happen.

So, lets say you were foretold that you would be in a bus accident.
And you wanted to avoid it.
The typical person decides they will stay home... and thus avoid buses... except the bus comes crashing through the front wall.
Or if you decided, i don't believe in superstitions, you got onto a bus that had an accident.
The future isn't set in that its a certain, specific time and place.
No, what is set is the "accident" and the emotions caused by it.

Again, this is from personal experience. Watching it happen over and over.
And then trying to change things, over and over.

The only thing that helps someone who will commit suicide is to change their emotions.
You have to change them from powerlessness and despair, to hope and the feeling of the future getting better.

Much of what i have stated can have its beginnings seen in modern double slit experiments.
Yes, the light travels back in time to interfere with itself. (but that is only an interpretation from a linear view of time. Our view of time is incorrect.)

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I don't agree, but I respect your idea in metaphysical matters.
But to say that Schrödinger's idea is wrong, as you said "a false premise", is to completely deny the understanding of matter itself we acquired by mean of Schrödinger's (and other people) ideas. I am talking on a materialistic level, of course.

For what concerns your idea about what time is, what role emotions play in the "sensible world", it could be interesting to talk, but, it not need quantum mechanics or the critics to all the research done 'till now.
A old good metaphysics is always welcome, but it is what it is: speculation. Unless you prove it. Because even for metaphysics, it may be defined (in an epistemological way) a proof. And that's an other story.

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is to completely deny the understanding of matter itself

exactly. I no longer agree with modern materialistic science.
I have seen too many disproofs of all the big formulas

such as:

  • A bench top experiment which produces faster than light travel.
  • The double slit experiment showing that a single photon interferes with itself, back in time.
  • The gravitational constant changing across the surface of the earth.
  • and many more

Further, i have experienced many thing in the ways of metaphysics. Such as changing the past.
And, what really sucks is that NONE of these can be proven.

I change my past, and all you remember is the new past.
You will say, "nothing changed, where's your proof?"
However i have met many people who have had similar experiences.

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