It’s not a GUI library, but Jupyter was pretty much made for the kind of mathematical/scientific exploratory programming you’re interested in doing. It’s not the right tool for making finished products, but is intended for creating lab notebooks that contain executable code snippets, formatted text, and visual output together. Given your background experience and the libraries you like, it seems like it’d be right up your alley.
Have you tried Resonance? It’s a mystery adventure game set in modern times where you play as four different characters whose stories interconnect. It’s been a while since I played it (a decade or so?) but I remember that it had an interesting game mechanic that let you use memories like items in various interactions, as well as a number of puzzles that I rather liked the design of.