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Time to take AD seriously #117

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cortner opened this issue Sep 21, 2019 · 3 comments
Open

Time to take AD seriously #117

cortner opened this issue Sep 21, 2019 · 3 comments

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@cortner
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cortner commented Sep 21, 2019

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...
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cortner commented Oct 2, 2019

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

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cortner commented Apr 11, 2020

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.

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cortner commented Aug 17, 2021

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.

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