Right now computers are getting faster and better, so the simulations we can run on them can be bigger and more complex. This means that whenever you have an idea for a new material, you can just plug it into a computer and it will tell you its properties. But, I also think that not every idea can be simulated. Sometimes the equations are to hard to solve, even for a super computer, but who knows what will happen once the quantum computers are here. I think that eventually computers will be advanced enough to simulate any idea we can have.