I am mainly referring to the all atom molecular dynamics world, because that is where I am aware. But within that domain even the traditional simulators can onl

I am mainly referring to the all atom molecular dynamics world, because that is where I am aware. But within that domain even the traditional simulators can only truly interpolate within experimental data. This is because the parameters within the simulator are generally only fit to a certain set of experimental data and therefore show poor performance anywhere else. Whether this is novel unseen molecules, different temperature domains, etc. While those parameters have gotten better they are laughably bad in certain areas. But yes if you are creating a mathematical model from the ground and trying to use the model itself as a method to discover something about the system, then you are correct in that the new mathematical model may be able to tell you new things about the system. However, if you are trying to learn things from the simulations, then the type of simulator you are using matters less as long as it is accurate enough.