Welcome to the community and thanks for this great question!
In material simulation AI or data-driven methods are already well established, e.g. when it comes to modelling non-linear characteristics but also e.g. in model order reduction or modal analysis in structural dynamics of certain materials like fiber-reinforced plastics or so, see also these sources:
- Does embedding projector use dimensional reduction? - #4 by Christian_Simonis
- An artificial intelligence approach to model nonlinear continu...
Last year there was a popular nature article on how AI helps to discover (and predict) new materials. I guess this one could be interesting for you: Accelerating materials discovery using artificial intelligence, high performance computing and robotics | npj Computational Materials
Please let me know if this answers your question or if you have a specific aspect you are most interested in.
Best regards
Christian