So in a way, what you say is already possible. Just how GMs in chess specialize in certain openings or play styles, master chemists have pre-existing biases that can affect their designs; algorithms can have different biases which push exploration to interesting places. Once you have a good latent representation of relevant chemical space, so you can optimize for this sort of creativity (a practical but boring example is to push generation outside of patent space).
For a lot of problems, currently you either don't have an an analytical solution and the alternative is a brute force-ish numerical approach. As a result the computational cost of simulating things enough times to be able to detect behavior that can inform theories/models (potentially yielding a good analytical result) is not viable.
In this regard, ML models are promising.