Turn the material science problem around: instead of looking for a substance that has a specific property, look at many substances until small amounts of any interesting property (young's modulus, etc) show up. By looking for "anything interesting" you are more likely to find something of interesting (ideally, several somethings). And then you also know a starting place to begin optimiziation.

(I'm not saying these things out of ignorance; this technique has worked well for me at times when I had exceptionally large amounts of CPU available to me, and it's also worked well in the drug industry, which has similar problems to material science.)