I think it would be reasonable to say that a computer should be able to predict all types of materials to exist, or rather have a basis calculation for predicting whether a material can or can not predict. Since everything in the universe is based on mathematics, in one way or another, developing a computational model to calculate whether a material can form and what properties it should have seems doable. I view it similar to, based on my current understanding of quantum mechanics, how the Hilbert space forms the basis for all real particles to exist. In theory we should be able to impose similar conditions using the rules of physics and chemistry to construct a basis for what allows materials to form- although given the vast nature of interacting atoms and molecules, as opposed to the Hilbert space where something must converge, this basis would have far more complexity and mathematical rigor.