Materials science fundamentally has a math & computability problem. Rigorous materials simulations at a nanometre scale seem now feasible - so you could model physical properties of small groups of atoms - eg. Modeling molecular reactions at a sub-atomic level. Bulk property simulations at a centi and up scale also work and so you can do first principles based design and use tricks like finite element methods to deal with the underlying stochasticity to a degree. Materials properties however largely arise from features between nano and micro scale - grain boundaries, dislocations etc. These are computationally infeasible today - there are neither engineering solutions, not math tricks that make this tractable and so materials science and engineering becomes a grind of experimentation and metrology.
This is interesting in that it seems to be making the grind more efficient. I think the true breakthrough will likely be proper scale quantum computing to make the first principles design feasible