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Folks are certainly working on it from many dimensions, but it’s a pretty hard problem since getting ground truth data involves making and testing materials, which is a very different problem to automate than training machine learning models. You need a fairly cross disciplinary team to make progress. As an example of folks doing good work: https://a3md.utoronto.ca/

I don’t believe we have a good way to compute various macro properties of something like steel. We can compute density and what not, but how much it holds its sharpness or something is something I haven’t seen.

So I am not sure how to get the training data needed for ML.

(Computational chemist, but not computational materials scientist. So could be wrong!)

Kind of, deepmind actually recently published results in metal oxides:

https://ai.googleblog.com/2021/10/finding-complex-metal-oxid...

Steel has similar complexity since the number of combinations is so vast.