The funny thing is modern material and structural design is going to be quite compute-intensive field, and we aren't talking about molecular modeling.

This paper[1] would give you some very practical examples, and if you are interested enough, I'd recommend [2] for overview of the current state of the affairs.

[1] https://hal.inria.fr/hal-01697103/

[2] https://homes.cs.washington.edu/~adriana/website/aschulz_the...