Start with something easier, like simulating water. Our best ab-initio simulations, last time I checked, don't correctly predict it's phase change locations. Digital abstractions deliberately supress every single other interaction unless explicitely accounted for. Those interactions happen "for free" in real systems. We need to boil quite a bit of water to even approach simulating a small subset of atoms.

Consider the 3 body problem. Without a math breakthrough, we can only approximate, and even with a math breakthrough, we can still only approximate (because real systems are not closed). This idea that we can simulate something misses the point. It's always going to be a guess, on bounded memory, because we cant copy real states.

Letting go of the digital abstraction provides a window into why this is hard.

https://www.damninteresting.com/on-the-origin-of-circuits/ http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.50....

These circuits evolve to become hyper-specific to their enviroment. We have no hope of repeating those results with software, it's the physical attributes of the hardware that are being exploited.