> So running 500 sequential kMC simulations would take approximately 125 years - not ideal.
Ah I see. Ya it’s hard to get around this…
> is fundamentally stochastic, and not differentiable
This is actually a common “inverse design pattern” for a variety of applications, and luckily there are tricks to efficiently compute gradients here. In my domain (nanophotonics) we’re often simulating incoherent sources, which are similarly stochastic. But there are ways to reformulate the problem to drastically reduce the number of forward and adjoint solves you need during the design process [1].
That being said, given the cost of the forward problem (3 months per iteration!) this doesn’t help you much…
> So running 500 sequential kMC simulations would take approximately 125 years - not ideal.
Ah I see. Ya it’s hard to get around this…
> is fundamentally stochastic, and not differentiable
This is actually a common “inverse design pattern” for a variety of applications, and luckily there are tricks to efficiently compute gradients here. In my domain (nanophotonics) we’re often simulating incoherent sources, which are similarly stochastic. But there are ways to reformulate the problem to drastically reduce the number of forward and adjoint solves you need during the design process [1].
That being said, given the cost of the forward problem (3 months per iteration!) this doesn’t help you much…
[1] https://doi.org/10.1007/s00158-022-03389-5