Also lots of interest and activity in this space in the national labs and academic research scene

No model is sufficient: predictive physical models like DFT are impractical at the required scale (in term of simulation size and compositions to consider, as well as computational cost), and all the fancy regression machines are terrible when extrapolating. Which is too bad, because again the search space is huge and the regions we actually know and can use to train our models are tiny, which means that apart from proofs of concept, we are always extrapolating. And so we need experimental data in the unknown regions of that space to validate the models. It’s like trying to describe the Earth with only being able to see 1cm squares from random positions.

We are not just sitting waiting for CS people to solve everything with LLMs, these things are genuinely complex ;)