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SciML · Jul 11, 2024 · 7d26f4c · 7d26f4c
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Showing 3 changed files with 198 additions and 11 deletions.
diff --git a/src/dae_solve.jl b/src/dae_solve.jl
@@ -47,6 +47,25 @@ function NNDAE(chain, opt, init_params = nothing; strategy = nothing, autodiff =
     NNDAE(chain, opt, init_params, autodiff, strategy, kwargs)
 end
 
+
+function dfdx(phi::ODEPhi{C, T, U}, t::Number, θ,
+    autodiff::Bool, differential_vars::AbstractVector) where {C, T, U <: Number}
+    if autodiff
+        ForwardDiff.derivative(t -> phi(t, θ), t)
+    else
+        (phi(t + sqrt(eps(typeof(t))), θ) - phi(t, θ)) / sqrt(eps(typeof(t)))
+    end
+end
+
+function dfdx(phi::ODEPhi{C, T, U}, t::Number, θ,
+    autodiff::Bool,differential_vars::AbstractVector) where {C, T, U <: AbstractVector}
+    if autodiff
+        ForwardDiff.jacobian(t -> phi(t, θ), t)
+    else
+        (phi(t + sqrt(eps(typeof(t))), θ) - phi(t, θ)) / sqrt(eps(typeof(t)))
+    end
+end
+
 function dfdx(phi::ODEPhi, t::AbstractVector, θ, autodiff::Bool,
         differential_vars::AbstractVector)
     if autodiff
@@ -69,6 +88,19 @@ function inner_loss(phi::ODEPhi{C, T, U}, f, autodiff::Bool, t::AbstractVector,
     sum(abs2, loss) / length(t)
 end
 
+#=
+function inner_loss(phi::ODEPhi{C, T, U}, f, autodiff::Bool, t::Number, θ,
+    p, differential_vars::AbstractVector) where {C, T, U}
+    sum(abs2, dfdx(phi, t, θ, autodiff,differential_vars) .- f(phi(t, θ), t))
+end
+=#
+
+function inner_loss(phi::ODEPhi{C, T, U}, f, autodiff::Bool, t::Number, θ,
+    p, differential_vars::AbstractVector) where {C, T, U}
+    dphi = dfdx(phi, t, θ, autodiff,differential_vars)
+    sum(abs2, f(dphi, phi(t, θ), p, t))
+end
+
 function generate_loss(strategy::GridTraining, phi, f, autodiff::Bool, tspan, p,
         differential_vars::AbstractVector)
     ts = tspan[1]:(strategy.dx):tspan[2]
@@ -79,6 +111,65 @@ function generate_loss(strategy::GridTraining, phi, f, autodiff::Bool, tspan, p,
     return loss
 end
 
+function generate_loss(
+        strategy::WeightedIntervalTraining, phi, f, autodiff::Bool, tspan, p,
+        differential_vars::AbstractVector)
+    autodiff && throw(ArgumentError("autodiff not supported for GridTraining."))
+    minT = tspan[1]
+    maxT = tspan[2]
+
+    weights = strategy.weights ./ sum(strategy.weights)
+
+    N = length(weights)
+    points = strategy.points
+
+    difference = (maxT - minT) / N
+
+    data = Float64[]
+    for (index, item) in enumerate(weights)
+        temp_data = rand(1, trunc(Int, points * item)) .* difference .+ minT .+
+                    ((index - 1) * difference)
+        data = append!(data, temp_data)
+    end
+
+    ts = data
+
+    function loss(θ, _)
+        sum(inner_loss(phi, f, autodiff, ts, θ, p, differential_vars))
+    end
+    return loss
+end
+
+
+function generate_loss(strategy::QuadratureTraining, phi, f, autodiff::Bool, tspan, p,
+    differential_vars::AbstractVector)
+    integrand(t::Number, θ) = abs2(inner_loss(phi, f, autodiff, t, θ, p, differential_vars))
+
+    function integrand(ts, θ)
+        [sum(abs2, inner_loss(phi, f, autodiff, t, θ, p, differential_vars)) for t in ts]
+    end
+
+    function loss(θ, _)
+        intf = BatchIntegralFunction(integrand, max_batch = strategy.batch)
+        intprob = IntegralProblem(intf, (tspan[1], tspan[2]), θ)
+        sol = solve(intprob, strategy.quadrature_alg; abstol = strategy.abstol,
+        reltol = strategy.reltol, maxiters = strategy.maxiters)
+        sol.u
+    end
+    return loss
+end
+
+function generate_loss(strategy::StochasticTraining, phi, f, autodiff::Bool, tspan, p,
+    differential_vars::AbstractVector)
+    autodiff && throw(ArgumentError("autodiff not supported for StochasticTraining."))
+    function loss(θ, _)
+        ts = adapt(parameterless_type(θ),
+            [(tspan[2] - tspan[1]) * rand() + tspan[1] for i in 1:(strategy.points)])
+        sum(inner_loss(phi, f, autodiff, ts, θ, p, differential_vars))
+    end
+    return loss
+end
+
 function SciMLBase.__solve(prob::SciMLBase.AbstractDAEProblem,
         alg::NNDAE,
         args...;
@@ -136,8 +227,13 @@ function SciMLBase.__solve(prob::SciMLBase.AbstractDAEProblem,
         if dt !== nothing
             GridTraining(dt)
         else
-            error("dt is not defined")
+            QuadratureTraining(; quadrature_alg = QuadGKJL(),
+                reltol = convert(eltype(u0), reltol),
+                abstol = convert(eltype(u0), abstol), maxiters = maxiters,
+                batch = 0)
         end
+    else
+        alg.strategy
     end
 
     inner_f = generate_loss(strategy, phi, f, autodiff, tspan, p, differential_vars)
@@ -189,3 +285,4 @@ function SciMLBase.__solve(prob::SciMLBase.AbstractDAEProblem,
             dense_errors = false)
     sol
 end
+
diff --git a/src/ode_solve.jl b/src/ode_solve.jl
@@ -225,6 +225,7 @@ end
 
 Representation of the loss function, parametric on the training strategy `strategy`.
 """
+
 function generate_loss(strategy::QuadratureTraining, phi, f, autodiff::Bool, tspan, p,
         batch, param_estim::Bool)
     integrand(t::Number, θ) = abs2(inner_loss(phi, f, autodiff, t, θ, p, param_estim))
@@ -304,6 +305,8 @@ function generate_loss(
     return loss
 end
 
+
+
 function evaluate_tstops_loss(phi, f, autodiff::Bool, tstops, p, batch, param_estim::Bool)
     function loss(θ, _)
         if batch
@@ -319,6 +322,7 @@ function generate_loss(strategy::QuasiRandomTraining, phi, f, autodiff::Bool, ts
     error("QuasiRandomTraining is not supported by NNODE since it's for high dimensional spaces only. Use StochasticTraining instead.")
 end
 
+
 struct NNODEInterpolation{T <: ODEPhi, T2}
     phi::T
     θ::T2
@@ -490,3 +494,4 @@ function SciMLBase.__solve(prob::SciMLBase.AbstractODEProblem,
             dense_errors = false)
     sol
 end #solve
+
diff --git a/test/NNDAE_tests.jl b/test/NNDAE_tests.jl
@@ -16,7 +16,7 @@ Random.seed!(100)
     M = [1.0 0
          0 0]
     f = ODEFunction(example1, mass_matrix = M)
-    tspan = (0.0f0, 1.0f0)
+    tspan = (0.0, 1.0)
 
     prob_mm = ODEProblem(f, u₀, tspan)
     ground_sol = solve(prob_mm, Rodas5(), reltol = 1e-8, abstol = 1e-8)
@@ -25,13 +25,13 @@ Random.seed!(100)
     differential_vars = [true, false]
     prob = DAEProblem(example, du₀, u₀, tspan; differential_vars = differential_vars)
     chain = Lux.Chain(Lux.Dense(1, 15, cos), Lux.Dense(15, 15, sin), Lux.Dense(15, 2))
-    opt = OptimizationOptimisers.Adam(0.1)
-    alg = NeuralPDE.NNDAE(chain, opt; autodiff = false)
+    opt = OptimizationOptimJL.BFGS(linesearch = BackTracking())
+    alg = NNDAE(chain, opt; autodiff = false)
 
     sol = solve(prob,
-        alg, verbose = false, dt = 1 / 100.0f0,
-        maxiters = 3000, abstol = 1.0f-10)
-    @test ground_sol(0:(1 / 100):1)≈sol atol=0.4
+        alg, verbose = false, dt = 1 / 100.0,
+        maxiters = 3000, abstol = 1e-10)
+    @test reduce(hcat, ground_sol(0:(1 / 100):1).u)≈reduce(hcat, sol.u) rtol=1e-1
 end
 
 @testset "Example 2" begin
@@ -44,7 +44,7 @@ end
          0 1]
     u₀ = [0.0, 0.0]
     du₀ = [0.0, 0.0]
-    tspan = (0.0f0, pi / 2.0f0)
+    tspan = (0.0, pi / 2.0)
     f = ODEFunction(example2, mass_matrix = M)
     prob_mm = ODEProblem(f, u₀, tspan)
     ground_sol = solve(prob_mm, Rodas5(), reltol = 1e-8, abstol = 1e-8)
@@ -57,8 +57,93 @@ end
     alg = NNDAE(chain, OptimizationOptimisers.Adam(0.1); autodiff = false)
 
     sol = solve(prob,
-        alg, verbose = false, dt = 1 / 100.0f0,
-        maxiters = 3000, abstol = 1.0f-10)
+        alg, verbose = false, dt = 1 / 100.0,
+        maxiters = 3000, abstol = 1e-10)
+
+    @test reduce(hcat, ground_sol(0:(1 / 100):(pi / 2.0)).u)≈reduce(hcat, sol.u) rtol=1e-2
+end
+
+@testset "WeightedIntervalTraining" begin
+    function example2(du, u, p, t)
+        du[1] = u[1] - t
+        du[2] = u[2] - t
+        nothing
+    end
+    M = [0.0 0.0
+         0.0 1.0]
+    u₀ = [0.0, 0.0]
+    du₀ = [0.0, 0.0]
+    tspan = (0.0, pi / 2.0)
+    f = ODEFunction(example2, mass_matrix = M)
+    prob_mm = ODEProblem(f, u₀, tspan)
+    ground_sol = solve(prob_mm, Rodas5(), reltol = 1e-8, abstol = 1e-8)
+
+    example = (du, u, p, t) -> [u[1] - t - du[1], u[2] - t - du[2]]
+    differential_vars = [false, true]
+    prob = DAEProblem(example, du₀, u₀, tspan; differential_vars = differential_vars)
+    chain = Lux.Chain(Lux.Dense(1, 15, Lux.σ), Lux.Dense(15, 2))
+    opt = OptimizationOptimisers.Adam(0.1)
+    weights = [0.7, 0.2, 0.1]
+    points = 200
+    alg = NNDAE(chain, OptimizationOptimisers.Adam(0.1),
+        strategy = WeightedIntervalTraining(weights, points); autodiff = false)
+
+    sol = solve(prob,
+        alg, verbose = false, dt = 1 / 100.0,
+        maxiters = 3000, abstol = 1e-10)
+
+    @test reduce(hcat, ground_sol(0:(1 / 100):(pi / 2.0)).u)≈reduce(hcat, sol.u) rtol=1e-2
+end
+
+@testset "StochasticTraining" begin
+    function example2(du, u, p, t)
+        du[1] = u[1] - t
+        du[2] = u[2] - t
+        nothing
+    end
+    M = [0.0 0.0
+         0.0 1.0]
+    u₀ = [0.0, 0.0]
+    du₀ = [0.0, 0.0]
+    tspan = (0.0, pi / 2.0)
+    f = ODEFunction(example2, mass_matrix = M)
+    prob_mm = ODEProblem(f, u₀, tspan)
+    ground_sol = solve(prob_mm, Rodas5(), reltol = 1e-8, abstol = 1e-8)
+
+    example = (du, u, p, t) -> [u[1] - t - du[1], u[2] - t - du[2]]
+    differential_vars = [false, true]
+    prob = DAEProblem(example, du₀, u₀, tspan; differential_vars = differential_vars)
+    chain = Lux.Chain(Lux.Dense(1, 15, Lux.σ), Lux.Dense(15, 2))
+    opt = OptimizationOptimisers.Adam(0.1)
+    alg = NeuralPDE.NNDAE(chain, OptimizationOptimisers.Adam(0.1),
+        strategy = NeuralPDE.StochasticTraining(1000); autodiff = false)
+    sol = solve(prob,
+        alg, verbose = false, dt = 1 / 100.0,
+        maxiters = 3000, abstol = 1e-10)
+    @test reduce(hcat, ground_sol(0:(1 / 100):(pi / 2.0)).u)≈reduce(hcat, sol.u) rtol=1e-2
+end
+
+@testset "QuadratureTraining" begin
+    function example2(du, u, p, t)
+        du[1] = u[1] - t
+        du[2] = u[2] - t
+        nothing
+    end
+    M = [0.0 0.0
+         0.0 1.0]
+    u₀ = [0.0, 0.0]
+    du₀ = [0.0, 0.0]
+    tspan = (0.0, pi / 2.0)
+    f = ODEFunction(example2, mass_matrix = M)
+    prob_mm = ODEProblem(f, u₀, tspan)
+    ground_sol = solve(prob_mm, Rodas5(), reltol = 1e-8, abstol = 1e-8)
 
-    @test ground_sol(0:(1 / 100):(pi / 2))≈sol atol=0.4
+    example = (du, u, p, t) -> [u[1] - t - du[1], u[2] - t - du[2]]
+    differential_vars = [false, true]
+    prob = DAEProblem(example, du₀, u₀, tspan; differential_vars = differential_vars)
+    chain = Lux.Chain(Lux.Dense(1, 15, Lux.σ), Lux.Dense(15, 2))
+    opt = OptimizationOptimJL.BFGS(linesearch = BackTracking())
+    alg = NeuralPDE.NNDAE(chain, opt; autodiff = false)
+    sol = solve(prob, alg, verbose = true, maxiters = 6000, abstol = 1e-10, dt = 1/100.0)
+    @test reduce(hcat, ground_sol(0:(1 / 100):(pi / 2.0)).u)≈reduce(hcat, sol.u) rtol=1e-2
 end