Time to take AD seriously

JuliaMolSim / JuLIP.jl

Julia Library for Interatomic Potentials

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Time to take AD seriously #117

Open cortner opened 5 years ago

cortner commented 5 years ago

It looks like Zygote.jl is already very good and with some hacks can come very close to hand-coded gradients:

https://discourse.julialang.org/t/zygote-performance/29028

It is probably time to have default AD gradients for all potentials and benchmark whether hand-coded gradients are still worth our while...

cortner commented 5 years ago

looks like the Zygote performance with StaticArrays is still terrible. Need to look at this more closely.

cortner commented 4 years ago

just to continue recording activity -> I'm starting with a generic AD hessian implementation that uses ForwardDiff.jl for now; first prototype is working well.

cortner commented 3 years ago

2019 wasn't the time, but now it is. With Chainrules we can now do a huge amount. But we need to think about how it will interact with ACE, the new molecular simulation eco-system, e.g. Molly etc.