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Materials science and engineering has a long, long way to go. What I will say is that they definitely dont have the ability to accurately simulate things like this, and that the solutions you are considering may have very particular solution that no exhaustive experimentation method could discover in finite time. Take for consideration solid solution strengthening. It actually takes very particular temperatures, times, and proportion of solvents to get the job done right, so Id imagine that the solution space is not only enormous, but also has a ton of local minima and maxima and is very non convex. In other words: without a perfect simulator or theory, all movements toward the best possible alloy will be happy accidents.
(Also, we JUST started scratching the surface of insanely exotic materials in the last few decades. So we still have a long, long way to go.)
