It's not like we ever knew exactly how things work at the molecular level. Chemistry is still an expanding field, there are theories to explain molecular combinations in most cases but there is not fixed, absolute theory behind it that explains everything in every single case.
> race of scanning materials(i.e. combinatorial chemistry) to find catalysts
What for ? There's tons of literature already available (more than you can absorb in a single lifetime), and experiments need to be carefully planned and understood, and not just randomly thrown at multiple targets.
Well, if you automated the process...
Problem is, the understanding cannot be automated at this stage. Combinatorial experiments are great to optimize an existing process, it's not that great at finding new stuff or new insights.
It will be like the race to find high-temperature superconductors all over again :-)