I've Actually thought about this exact thing before but my approach is different from yours Mine was to Source Every Data of Chemistry, Physics, Maths, metallurgy, and Train an AI on this data to find Similarities and underlying properties to create new Alloys, compounds, and allotropes without A particles accelerator and a detailed explanation to why they came to such results lol. So a prompt will be something like.

>Using Copper and Aluminium Create a new Compound with the best Thermal properties and best Tensile strength

So the AI will generate a few Results with Each Metal in their Right proportion to achieve such task

Another will be

>Create a battery chemistry with the best Energy density and fast charging time without sacrificing Mass

You probably did a better job than what I've thought lol