You're being asked to use AI to replace an entire process all at once, rather than to assist with or replace a step in that process.
Instead of being asked "how do I solve this problem" it would be nice if you were asked "can you replace this thing I have to do all the time?"
Maybe this doesn't apply to your work, but if I were in your position I'd talk to the human that does the human version of the process and break down everything they do to get from A to Z into steps. If you can start by just replacing or augmenting a single step, you're adding value right away and you've also built a part of your eventual A to Z machine, right? For example, your search engine idea is a good direction. Can you automate the process of finding relevant articles? That would help the humans but would also help whatever AI you're working up to, right? Then maybe further in there's some other process involving physics modeling or something that is clear enough in scope to do programmatically.
I do much simpler work, but I find it's much easier to automate processes one step at a time rather than all at once.
It' actually the obvious thing to do.
Reason? Lack of theory. We don't understand enough about what causes something to work in one case, but not another.
There's just no getting away from theory, in the end.
Any serious scientist would see the folly of trying to run only machine learning algorithms to find the Higgs boson. What you would need (in addition to ML algorithms for processing) is a good theory of what you're looking at. This also means just applying computer science methods to the problem isn't going to work, you need to inject theory from physics.
For drug discovery this means you need to actually do biology at some point in order to make progress. ML strategies involve tight loop around trying different models, implementing them, and checking to see if it does better than other models. What's needed is then good experiments to test your models and good models to make novel predictions.
There is no getting away from wet lab experiments in biology if you're going to make any significant advances. The theory just isn't there to do purely computational work.