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10 years ago when I was still in academia, modelling more than 8 water molecules solvating an ion started to get computationally very expensive lol

Depends how accurate you want your model. Pie in the sky thinking, we need quantum computing before I can imagine these kinds of simulations making sense

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Can machine learning accomplish the same? See e.g. Microsoft MatterSim

https://www.microsoft.com/en-us/research/blog/mattersim-a-de...

isn't that what Nvidia Omniverse is?

Yeah, that's the ambition.

More generally, ML is good at approximating many NP-hard problems efficiently, so I wonder if it will be a more practical alternative to quantum computing for things like molecular simulation.

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