I've seen generative models for molecular structures produce results that looked non-sensical at first glance; however, when passed along to more experienced medicinal chemists they identified a bit 'creativity' that only a very advanced practitioner would understand or appreciate. Those hypotheses, which would not be produced by most experts, served as an anchor for further exploration of novel structures and ideas.

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).