Comment by spekcular

4 years ago

Naive question: Has anyone tried to whack these questions with the machine learning hammer? I figure if we can do protein folding [0], we should be able to do knives.

[0] https://deepmind.com/blog/article/alphafold-a-solution-to-a-...

3 comments

spekcular

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chas  4 years ago

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/

sseagull  4 years ago

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!)