Add support for gradients w.r.t. trajectories

Project.toml

@@ -15,10 +15,12 @@ QuantumPropagators = "7bf12567-5742-4b91-a078-644e72a65fc1"
 UUIDs = "cf7118a7-6976-5b1a-9a39-7adc72f591a4"
 
 [weakdeps]
+ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
 FiniteDifferences = "26cc04aa-876d-5657-8c51-4c34ba976000"
 Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [extensions]
+QuantumControlChainRulesCoreExt = "ChainRulesCore"
 QuantumControlFiniteDifferencesExt = "FiniteDifferences"
 QuantumControlZygoteExt = "Zygote"
 

ext/QuantumControlChainRulesCoreExt.jl

@@ -0,0 +1,32 @@
+module QuantumControlChainRulesCoreExt
+
+using ChainRulesCore: ChainRulesCore, NoTangent
+using QuantumControl: Trajectory
+
+
+# Allow to differentiate w.r.t. to a trajectory. See `test_traj_zygote.jl` for
+# an example. Evaluating a gradient with Zygote returns a NamedTuple with
+# the fields of the trajectory. Unfortunately, Zygote gets confused about the
+# custom `getproperty` method that is defined for a Trajectory, and we need a
+# special method to differential through `getproperty`
+function ChainRulesCore.rrule(::typeof(getproperty), traj::Trajectory, name::Symbol)
+    val = getproperty(traj, name)
+    if name in (:initial_state, :generator, :target_state, :weight)
+        function field_pullback(Δ)
+            dt = ChainRulesCore.Tangent{typeof(traj)}(; (name => Δ,)...)
+            return NoTangent(), dt, NoTangent()
+        end
+        return val, field_pullback
+    else
+        # kwargs-stored property: route gradient back into the kwargs Dict
+        function kwargs_pullback(Δ)
+            dkwargs = Dict{Symbol,Any}(name => ChainRulesCore.unthunk(Δ))
+            dt = ChainRulesCore.Tangent{typeof(traj)}(; kwargs = dkwargs)
+            return NoTangent(), dt, NoTangent()
+        end
+        return val, kwargs_pullback
+    end
+end
+
+
+end

src/trajectories.jl

@@ -167,6 +167,11 @@ function Base.setproperty!(traj::Trajectory, name::Symbol, value)
 end
 
 
+# Transparently access properties stored in the `kwargs` field.
+# Note: This also requires a custom ChainRulesCore.rrule for certain operations
+# in Zygote (or other AD frameworks using ChainRules). This is implemented in
+# the QuantumControlChainRulesCoreExt extension module.
+# See `test_traj_zygote.jl` for an example
 function Base.getproperty(traj::Trajectory, name::Symbol)
     if name in (:initial_state, :generator, :target_state, :weight)
         return getfield(traj, name)

test/runtests.jl

@@ -59,6 +59,7 @@ end
     println("* Trajectories (test_trajectories.jl):")
     @time @safetestset "Trajectories" begin
         include("test_trajectories.jl")
+        include("test_traj_zygote.jl")
     end
 
     println("* Adjoint Trajectories (test_adjoint_trajectory.jl):")

test/test_traj_zygote.jl

@@ -0,0 +1,71 @@
+using Test
+using StableRNGs
+using IOCapture
+using QuantumControl: Trajectory
+using LinearAlgebra: dot, norm
+using Random: rand
+using Zygote
+
+
+function J_T(Ψ; Ψtgt, N)
+    return 1 - (abs2(dot(Ψ, Ψtgt)) / N)
+end
+
+
+
+@testset "Gradient w.r.t. trajectory.initial_state" begin
+
+    function f(traj; Ψtgt, N)
+        return J_T(traj.initial_state; Ψtgt, N)
+    end
+
+    rng = StableRNG(3143162815)
+    N = 4
+    H = nothing
+    Ψ = rand(rng, ComplexF64, N)
+    Ψ ./= norm(Ψ)
+    Ψtgt = zeros(ComplexF64, N)
+    Ψtgt[1] = 1.0
+    traj = Trajectory(Ψ, H)
+    @test f(traj; Ψtgt, N) > 0.0
+    grad = Zygote.gradient(traj -> f(traj; Ψtgt, N), traj)[1]
+    @test grad isa NamedTuple
+    @test grad.initial_state isa Vector
+    expected_grad = -2 .* Ψtgt .* conj(dot(Ψ, Ψtgt)) / N
+    @test norm(grad.initial_state - expected_grad) < 1e-14
+
+end
+
+
+@testset "Gradient w.r.t. trajectory.x" begin
+
+    function f(traj; Ψtgt, N)
+        return J_T(traj.x; Ψtgt, N)
+    end
+
+    rng = StableRNG(3143162816)
+    N = 4
+    H = nothing
+    Ψ = rand(rng, ComplexF64, N)
+    Ψ ./= norm(Ψ)
+    Ψtgt = zeros(ComplexF64, N)
+    Ψtgt[1] = 1.0
+    x = Ψ
+    traj = Trajectory(Ψ, H; x)
+    @test f(traj; Ψtgt, N) > 0.0
+    captured = IOCapture.capture(rethrow = Union{}) do
+        # Without the custom `rrule` in `QuantumControlChainRulesCoreExt`, this
+        # test would show a potentially very confusing error, and throw an
+        # `UndefRefError`. See also: https://discourse.julialang.org/t/136704/
+        Zygote.gradient(traj -> f(traj; Ψtgt, N), traj)[1]
+    end
+    grad = captured.value
+    @test grad isa NamedTuple
+    if grad isa NamedTuple
+        @test grad.initial_state isa Nothing
+        @test grad.kwargs[:x] isa Vector
+        expected_grad = -2 .* Ψtgt .* conj(dot(Ψ, Ψtgt)) / N
+        @test norm(grad.kwargs[:x] - expected_grad) < 1e-14
+    end
+
+end