I know you know(!) <g>, but there's an interesting related discussion here about "New Skool Metallurgy/Material Science" vs. "Really Old Skool Metallurgy/Material Science"...
New Skool Metallurgy/Material Science -- is what you've alluded to, "we have AI frameworks running thousands of those simulations".
Well, there's nothing wrong with that!
In fact, if I had the ability to run thousands of metallurgy/material science AI simulations, I probably would! (unless I had a higher need to use the compute power to run simulations in some other area of science or physics, which I currently don't! <g>)
So if I had the means and ability to do so, I would probably be doing that!
But that's "New Skool Metallurgy/Material Science"
Let's talk about "Really Old Skool Metallurgy/Material Science" for a moment...
You see, if we want to understand metals, I mean, really understand them (hey, remember that scene about "Transparent Aluminum" in Star Trek IV?), we first want to ask a philosophical question, and that question is,
"What is the common denominator between all metals?"
?
Is that atoms, protons, neutrons, electrons, ions, or any of the alphabet stew of sub-particles?
Well, yes, but, that really doesn't really help our understanding...
So, let's ask the question again:
"What is the common denominator between all metals?"
They're all shiny, they're all heavy (relative to other elements), some of them are really strong?
Again, that doesn't really help our understanding... let's try again!
Let's use a different kind of reasoning this time! Let's use the most general logic we can find! OK, so here we go again:
"What is the common denominator between all metals?"
Hmmm, well, let's see...
The most general thing we know about metals (with the possible exception of mercury!) is that at room temperature, they're all solid.
OK, so that's a good start! It doesn't tell us that much (yet), but it's consistent with logic, so it's a good starting point!
So what else, other than metals, are solid?
Well, we know that glass is, and we know that water can become solid (ice), just at low temperatures (but this is also true for mercury!)
OK, still doesn't tell us much, but so good so far!
So, to continue... wait a second now, if mercury can become solid at low temperature -- then can't metals become liquid at high temperatures? Well yes they can!
So now if water is a substance which is liquid at specific temperatures, and solid at others, then what is the difference (other than the temperature range at which this happens) between water and metals?
?
Well, we might say that metals are typically pure elements, and that water is a chemical compound of two of them (H2O), and that they're completely different, and leave it at that.
But let's suppose that we didn't say that.
Here's the thing.
What do we know about water, when it freezes?
We know it turns to ice.
And what do we know about ice?
We know that it's a crystal.
So from this logic chain, and via logic, we finally introduce the $64,000 question:
Are all metals -- crystals ?
?
Even though they aren't clear like glass is, could they all be... crystals? (With Mercury excepted for the time being?)
Hmmm... well, I don't know... but there's something, something here!
You see, everything, everything that I have been able to logically deduce about metals -- tells me that all of them, all of them (including mercury, but it's not proven!) -- are in fact crystals !!!
Now, let's go for the jugular vein in understanding all of this...
We do this by asking the following question (you'll notice the pattern immediately I suspect!)
"What do all crystals have in common?"
For this one, I'll cut to the chase: All crystals (and there are many, many crystalline patterns (https://en.wikipedia.org/wiki/Crystal_structure)) represent THE SUBDIVISION OF SPACE.
More specifically, the subdivision of space by FORCE.
In other words, at the lowest level (before we get to atoms or subparticles) there are regions of FORCE -- surrounded by regions of SPACE -- in various different mathematical PATTERNS.
PATTERNS OF FORCE IN SPACE
Now, you see, modern science ("New Skool") -- while it is starting to understand this -- does not and cannot (yet) understand all of the possibilities (again yet) for those possible patterns.
But that's what's going on.
You see, if someone were to really study the subject, they'd not only need to understand metallurgy, but also crystallography, 3D math, patterns, etc., etc., a variety of interlapping areas and disciplines...
And, even so, they would (as I alluded to before) only have "scratched the surface" -- of what might truly be possible.
Also, with respect to profitability... well, yes, everybody needs money to put bread on the table and feed their family, no arguments here! But if someone really was interested in this, they'd experiment with it, that is, "do it for the sake of doing it" rather than trying to make money in the process... that will be me or someone like me in the future, or so I hope...
What's the thing that Yoda said?
"Do or do not do, there is no try..."
Well, in my case now, it's "think about" or "do not think about", since there is no smelting equipment nor simulator available, to me at least! <g>
Anyway, wishing you well on your future metallurgical/material science quests!