Uh, no. The new materials are not behaving up to 100,000 time faster - the simulation is being calculated up to 100,000 time faster.
So how about: "A new formula allows computers to simulate, up to 100,000 times faster than previously possible, how new materials behave..."
Reminds me of an example from one of my grade school english books: “The hunter shot the deer with the red hat.”