I've worked on the CS side of new material discovery.

The tricky thing is that you don't actually have that much data so ML is not even close to plug and play. If you want to get results you end up needing to pair ML with a lot of theory and some tricky algorithms to help narrow the search space and even then that space is huge.

Progress is being made but I think we're still at least 5-10 years from CS providing a real inflection in materials discovery.