refactor: structs for NeuralOperators (#23)

* structs for Neural Operators * bug fix * bug fix * fixing fno struct * dispatch for TrainState * removing structs for compact layers * DeepONet : Compact => Container layers * deeponet test bug fix * deeponet fixes * FNO : Compact => Container layers * OperatorKernel : Compact => Container layers * dispatch fixes from review * fix: missing specializations * fix: access AbstractExplicitContainerLayer from LuxCore * fix: stop reexporting Lux * test: AMDGPU tests are no longer broken --------- Co-authored-by: Avik Pal <[email protected]>
SciML · Aug 20, 2024 · e248a56 · e248a56
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diff --git a/Project.toml b/Project.toml
@@ -13,19 +13,17 @@ LuxCore = "bb33d45b-7691-41d6-9220-0943567d0623"
 LuxLib = "82251201-b29d-42c6-8e01-566dec8acb11"
 NNlib = "872c559c-99b0-510c-b3b7-b6c96a88d5cd"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
-Reexport = "189a3867-3050-52da-a836-e630ba90ab69"
 WeightInitializers = "d49dbf32-c5c2-4618-8acc-27bb2598ef2d"
 
 [compat]
 ArgCheck = "2.3.0"
 ChainRulesCore = "1.24.0"
 ConcreteStructs = "0.2.3"
 FFTW = "1.8.0"
-Lux = "0.5.62"
-LuxCore = "0.1.21"
-LuxLib = "0.3.40"
+Lux = "0.5.64"
+LuxCore = "0.1.24"
+LuxLib = "0.3.42"
 NNlib = "0.9.21"
 Random = "1.10"
-Reexport = "1.2.2"
 WeightInitializers = "1"
 julia = "1.10"
diff --git a/src/NeuralOperators.jl b/src/NeuralOperators.jl
@@ -5,16 +5,13 @@ using ChainRulesCore: ChainRulesCore, NoTangent
 using ConcreteStructs: @concrete
 using FFTW: FFTW, irfft, rfft
 using Lux
-using LuxCore: LuxCore, AbstractExplicitLayer
+using LuxCore: LuxCore, AbstractExplicitLayer, AbstractExplicitContainerLayer
 using LuxLib: batched_matmul
 using NNlib: NNlib, batched_adjoint
 using Random: Random, AbstractRNG
-using Reexport: @reexport
 
 const CRC = ChainRulesCore
 
-@reexport using Lux
-
 include("utils.jl")
 include("transform.jl")
 

diff --git a/src/deeponet.jl b/src/deeponet.jl
@@ -1,16 +1,16 @@
 """
-    DeepONet(; branch = (64, 32, 32, 16), trunk = (1, 8, 8, 16),
-    	branch_activation = identity, trunk_activation = identity)
+    DeepONet(branch, trunk, additional)
 
-Constructs a DeepONet composed of Dense layers. Make sure the last node of `branch` and
-`trunk` are same.
+Constructs a DeepONet from a `branch` and `trunk` architectures. Make sure that both the
+nets output should have the same first dimension.
 
-## Keyword arguments:
+## Arguments
+
+  - `branch`: `Lux` network to be used as branch net.
+  - `trunk`: `Lux` network to be used as trunk net.
+
+## Keyword Arguments
 
-  - `branch`: Tuple of integers containing the number of nodes in each layer for branch net
-  - `trunk`: Tuple of integers containing the number of nodes in each layer for trunk net
-  - `branch_activation`: activation function for branch net
-  - `trunk_activation`: activation function for trunk net
   - `additional`: `Lux` network to pass the output of DeepONet, to include additional operations
     for embeddings, defaults to `nothing`
 
@@ -23,7 +23,11 @@ operators", doi: https://arxiv.org/abs/1910.03193
 ## Example
 
 ```jldoctest
-julia> deeponet = DeepONet(; branch=(64, 32, 32, 16), trunk=(1, 8, 8, 16));
+julia> branch_net = Chain(Dense(64 => 32), Dense(32 => 32), Dense(32 => 16));
+
+julia> trunk_net = Chain(Dense(1 => 8), Dense(8 => 8), Dense(8 => 16));
+
+julia> deeponet = DeepONet(branch_net, trunk_net);
 
 julia> ps, st = Lux.setup(Xoshiro(), deeponet);
 
@@ -35,37 +39,27 @@ julia> size(first(deeponet((u, y), ps, st)))
 (10, 5)
 ```
 """
-function DeepONet(;
-        branch=(64, 32, 32, 16), trunk=(1, 8, 8, 16), branch_activation=identity,
-        trunk_activation=identity, additional=nothing)
-
-    # checks for last dimension size
-    @argcheck branch[end]==trunk[end] "Branch and Trunk net must share the same amount of \
-                                       nodes in the last layer. Otherwise Σᵢ bᵢⱼ tᵢₖ won't \
-                                       work."
-
-    branch_net = Chain([Dense(branch[i] => branch[i + 1], branch_activation)
-                        for i in 1:(length(branch) - 1)]...)
-
-    trunk_net = Chain([Dense(trunk[i] => trunk[i + 1], trunk_activation)
-                       for i in 1:(length(trunk) - 1)]...)
-
-    return DeepONet(branch_net, trunk_net; additional)
+@concrete struct DeepONet <: AbstractExplicitContainerLayer{(:branch, :trunk, :additional)}
+    branch
+    trunk
+    additional
 end
 
-"""
-    DeepONet(branch, trunk)
+DeepONet(branch, trunk) = DeepONet(branch, trunk, NoOpLayer())
 
-Constructs a DeepONet from a `branch` and `trunk` architectures. Make sure that both the
-nets output should have the same first dimension.
-
-## Arguments
+"""
+    DeepONet(; branch = (64, 32, 32, 16), trunk = (1, 8, 8, 16),
+    	branch_activation = identity, trunk_activation = identity)
 
-  - `branch`: `Lux` network to be used as branch net.
-  - `trunk`: `Lux` network to be used as trunk net.
+Constructs a DeepONet composed of Dense layers. Make sure the last node of `branch` and
+`trunk` are same.
 
-## Keyword Arguments
+## Keyword arguments:
 
+  - `branch`: Tuple of integers containing the number of nodes in each layer for branch net
+  - `trunk`: Tuple of integers containing the number of nodes in each layer for trunk net
+  - `branch_activation`: activation function for branch net
+  - `trunk_activation`: activation function for trunk net
   - `additional`: `Lux` network to pass the output of DeepONet, to include additional operations
     for embeddings, defaults to `nothing`
 
@@ -78,11 +72,7 @@ operators", doi: https://arxiv.org/abs/1910.03193
 ## Example
 
 ```jldoctest
-julia> branch_net = Chain(Dense(64 => 32), Dense(32 => 32), Dense(32 => 16));
-
-julia> trunk_net = Chain(Dense(1 => 8), Dense(8 => 8), Dense(8 => 16));
-
-julia> deeponet = DeepONet(branch_net, trunk_net);
+julia> deeponet = DeepONet(; branch=(64, 32, 32, 16), trunk=(1, 8, 8, 16));
 
 julia> ps, st = Lux.setup(Xoshiro(), deeponet);
 
@@ -94,15 +84,32 @@ julia> size(first(deeponet((u, y), ps, st)))
 (10, 5)
 ```
 """
-function DeepONet(branch::L1, trunk::L2; additional=nothing) where {L1, L2}
-    return @compact(; branch, trunk, additional, dispatch=:DeepONet) do (u, y)
-        t = trunk(y)   # p x N x nb
-        b = branch(u)  # p x u_size... x nb
+function DeepONet(;
+        branch=(64, 32, 32, 16), trunk=(1, 8, 8, 16), branch_activation=identity,
+        trunk_activation=identity, additional=NoOpLayer())
+
+    # checks for last dimension size
+    @argcheck branch[end]==trunk[end] "Branch and Trunk net must share the same amount of \
+                                       nodes in the last layer. Otherwise Σᵢ bᵢⱼ tᵢₖ won't \
+                                       work."
+
+    branch_net = Chain([Dense(branch[i] => branch[i + 1], branch_activation)
+                        for i in 1:(length(branch) - 1)]...)
+
+    trunk_net = Chain([Dense(trunk[i] => trunk[i + 1], trunk_activation)
+                       for i in 1:(length(trunk) - 1)]...)
+
+    return DeepONet(branch_net, trunk_net, additional)
+end
+
+function (deeponet::DeepONet)(x, ps, st::NamedTuple)
+    b, st_b = deeponet.branch(x[1], ps.branch, st.branch)
+    t, st_t = deeponet.trunk(x[2], ps.trunk, st.trunk)
 
-        @argcheck size(t, 1)==size(b, 1) "Branch and Trunk net must share the same \
-                                          amount of nodes in the last layer. Otherwise \
-                                          Σᵢ bᵢⱼ tᵢₖ won't work."
+    @argcheck size(b, 1)==size(t, 1) "Branch and Trunk net must share the same amount of \
+                                      nodes in the last layer. Otherwise Σᵢ bᵢⱼ tᵢₖ won't \
+                                      work."
 
-        @return __project(b, t, additional)
-    end
+    out, st_a = __project(b, t, deeponet.additional, (; ps=ps.additional, st=st.additional))
+    return out, (branch=st_b, trunk=st_t, additional=st_a)
 end
diff --git a/src/fno.jl b/src/fno.jl
@@ -27,7 +27,7 @@ kernels, and two `Dense` layers to project data back to the scalar field of inte
 ## Example
 
 ```jldoctest
-julia> fno = FourierNeuralOperator(gelu; chs=(2, 64, 64, 128, 1), modes=(16,));
+julia> fno = FourierNeuralOperator(; σ=gelu, chs=(2, 64, 64, 128, 1), modes=(16,));
 
 julia> ps, st = Lux.setup(Xoshiro(), fno);
 
@@ -37,8 +37,15 @@ julia> size(first(fno(u, ps, st)))
 (1, 1024, 5)
 ```
 """
-function FourierNeuralOperator(
-        σ=gelu; chs::Dims{C}=(2, 64, 64, 64, 64, 64, 128, 1), modes::Dims{M}=(16,),
+@concrete struct FourierNeuralOperator <:
+                 AbstractExplicitContainerLayer{(:lifting, :mapping, :project)}
+    lifting
+    mapping
+    project
+end
+
+function FourierNeuralOperator(;
+        σ=gelu, chs::Dims{C}=(2, 64, 64, 64, 64, 64, 128, 1), modes::Dims{M}=(16,),
         permuted::Val{perm}=Val(false), kwargs...) where {C, M, perm}
     @argcheck length(chs) ≥ 5
 
@@ -52,9 +59,15 @@ function FourierNeuralOperator(
     project = perm ? Chain(Conv(kernel_size, map₂, σ), Conv(kernel_size, map₃)) :
               Chain(Dense(map₂, σ), Dense(map₃))
 
-    return Chain(; lifting,
-        mapping=Chain([SpectralKernel(chs[i] => chs[i + 1], modes, σ; permuted, kwargs...)
-                       for i in 2:(C - 3)]...),
-        project,
-        name="FourierNeuralOperator")
+    mapping = Chain([SpectralKernel(chs[i] => chs[i + 1], modes, σ; permuted, kwargs...)
+                     for i in 2:(C - 3)]...)
+
+    return FourierNeuralOperator(lifting, mapping, project)
+end
+
+function (fno::FourierNeuralOperator)(x::AbstractArray, ps, st::NamedTuple)
+    lift, st_lift = fno.lifting(x, ps.lifting, st.lifting)
+    mapping, st_mapping = fno.mapping(lift, ps.mapping, st.mapping)
+    project, st_project = fno.project(mapping, ps.project, st.project)
+    return project, (lifting=st_lift, mapping=st_mapping, project=st_project)
 end
diff --git a/src/layers.jl b/src/layers.jl
@@ -116,18 +116,30 @@ julia> OperatorKernel(2 => 5, (16,), FourierTransform{ComplexF64}; permuted=Val(
 
 ```
 """
+@concrete struct OperatorKernel <: AbstractExplicitContainerLayer{(:lin, :conv)}
+    lin
+    conv
+    activation <: Function
+end
+
+OperatorKernel(lin, conv) = OperatorKernel(lin, conv, identity)
+
 function OperatorKernel(ch::Pair{<:Integer, <:Integer}, modes::Dims{N}, transform::Type{TR},
         act::A=identity; allow_fast_activation::Bool=false, permuted::Val{perm}=Val(false),
         kwargs...) where {N, TR <: AbstractTransform{<:Number}, perm, A}
     act = allow_fast_activation ? NNlib.fast_act(act) : act
-    l₁ = perm ? Conv(map(_ -> 1, modes), ch) : Dense(ch)
-    l₂ = OperatorConv(ch, modes, transform; permuted, kwargs...)
-
-    return @compact(; l₁, l₂, activation=act, dispatch=:OperatorKernel) do x::AbstractArray
-        l₁x = l₁(x)
-        l₂x = l₂(x)
-        @return @. activation(l₁x + l₂x)
-    end
+    lin = perm ? Conv(map(_ -> 1, modes), ch) : Dense(ch)
+    conv = OperatorConv(ch, modes, transform; permuted, kwargs...)
+
+    return OperatorKernel(lin, conv, act)
+end
+
+function (op::OperatorKernel)(x::AbstractArray, ps, st::NamedTuple)
+    x_conv, st_conv = op.conv(x, ps.conv, st.conv)
+    x_lin, st_lin = op.lin(x, ps.lin, st.lin)
+
+    out = fast_activation!!(op.activation, x_conv .+ x_lin)
+    return out, (lin=st_lin, conv=st_conv)
 end
 
 """

diff --git a/src/utils.jl b/src/utils.jl
@@ -1,24 +1,24 @@
-@inline function __project(b::AbstractArray{T1, 2}, t::AbstractArray{T2, 3},
-        additional::Nothing) where {T1, T2}
+@inline function __project(
+        b::AbstractArray{T1, 2}, t::AbstractArray{T2, 3}, ::NoOpLayer, _) where {T1, T2}
     # b : p x nb
     # t : p x N x nb
     b_ = reshape(b, size(b, 1), 1, size(b, 2)) # p x 1 x nb
-    return dropdims(sum(b_ .* t; dims=1); dims=1) # N x nb
+    return dropdims(sum(b_ .* t; dims=1); dims=1), () # N x nb
 end
 
-@inline function __project(b::AbstractArray{T1, 3}, t::AbstractArray{T2, 3},
-        additional::Nothing) where {T1, T2}
+@inline function __project(
+        b::AbstractArray{T1, 3}, t::AbstractArray{T2, 3}, ::NoOpLayer, _) where {T1, T2}
     # b : p x u x nb
     # t : p x N x nb
     if size(b, 2) == 1 || size(t, 2) == 1
-        return sum(b .* t; dims=1) # 1 x N x nb
+        return sum(b .* t; dims=1), () # 1 x N x nb
     else
-        return batched_matmul(batched_adjoint(b), t) # u x N x b
+        return batched_matmul(batched_adjoint(b), t), () # u x N x b
     end
 end
 
-@inline function __project(b::AbstractArray{T1, N}, t::AbstractArray{T2, 3},
-        additional::Nothing) where {T1, T2, N}
+@inline function __project(
+        b::AbstractArray{T1, N}, t::AbstractArray{T2, 3}, ::NoOpLayer, _) where {T1, T2, N}
     # b : p x u_size x nb
     # t : p x N x nb
     u_size = size(b)[2:(end - 1)]
@@ -29,34 +29,34 @@ end
     t_ = reshape(t, size(t, 1), ones(eltype(u_size), length(u_size))..., size(t)[2:end]...)
     # p x (1,1,1...) x N x nb
 
-    return dropdims(sum(b_ .* t_; dims=1); dims=1) # u_size x N x nb
+    return dropdims(sum(b_ .* t_; dims=1); dims=1), () # u_size x N x nb
 end
 
-@inline function __project(
-        b::AbstractArray{T1, 2}, t::AbstractArray{T2, 3}, additional::T) where {T1, T2, T}
+@inline function __project(b::AbstractArray{T1, 2}, t::AbstractArray{T2, 3},
+        additional::T, params) where {T1, T2, T}
     # b : p x nb
     # t : p x N x nb
     b_ = reshape(b, size(b, 1), 1, size(b, 2)) # p x 1 x nb
-    return additional(b_ .* t) # p x N x nb => out_dims x N x nb
+    return additional(b_ .* t, params.ps, params.st) # p x N x nb => out_dims x N x nb
 end
 
-@inline function __project(
-        b::AbstractArray{T1, 3}, t::AbstractArray{T2, 3}, additional::T) where {T1, T2, T}
+@inline function __project(b::AbstractArray{T1, 3}, t::AbstractArray{T2, 3},
+        additional::T, params) where {T1, T2, T}
     # b : p x u x nb
     # t : p x N x nb
 
     if size(b, 2) == 1 || size(t, 2) == 1
-        return additional(b .* t) # p x N x nb => out_dims x N x nb
+        return additional(b .* t, params.ps, params.st) # p x N x nb => out_dims x N x nb
     else
         b_ = reshape(b, size(b)[1:2]..., 1, size(b, 3)) # p x u x 1 x nb
         t_ = reshape(t, size(t, 1), 1, size(t)[2:end]...) # p x 1 x N x nb
 
-        return additional(b_ .* t_) # p x u x N x nb => out_size x N x nb
+        return additional(b_ .* t_, params.ps, params.st) # p x u x N x nb => out_size x N x nb
     end
 end
 
 @inline function __project(b::AbstractArray{T1, N}, t::AbstractArray{T2, 3},
-        additional::T) where {T1, T2, N, T}
+        additional::T, params) where {T1, T2, N, T}
     # b : p x u_size x nb
     # t : p x N x nb
     u_size = size(b)[2:(end - 1)]
@@ -67,5 +67,5 @@ end
     t_ = reshape(t, size(t, 1), ones(eltype(u_size), length(u_size))..., size(t)[2:end]...)
     # p x (1,1,1...) x N x nb
 
-    return additional(b_ .* t_) # p x u_size x N x nb => out_size x N x nb
+    return additional(b_ .* t_, params.ps, params.st) # p x u_size x N x nb => out_size x N x nb
 end
diff --git a/test/Project.toml b/test/Project.toml
@@ -25,9 +25,9 @@ Documenter = "1.5.0"
 ExplicitImports = "1.9.0"
 Hwloc = "3.2.0"
 InteractiveUtils = "<0.0.1, 1"
-Lux = "0.5.62"
-LuxCore = "0.1.21"
-LuxLib = "0.3.40"
+Lux = "0.5.64"
+LuxCore = "0.1.24"
+LuxLib = "0.3.42"
 LuxTestUtils = "1.1.2"
 MLDataDevices = "1.0.0"
 Optimisers = "0.3.3"

diff --git a/test/fno_tests.jl b/test/fno_tests.jl
@@ -22,11 +22,10 @@
             @test size(first(fno(x, ps, st))) == setup.y_size
 
             data = [(x, y)]
-            broken = mode == "AMDGPU"
             @test begin
                 l2, l1 = train!(fno, ps, st, data; epochs=10)
                 l2 < l1
-            end broken=broken
+            end
 
             __f = (x, ps) -> sum(abs2, first(fno(x, ps, st)))
             test_gradients(__f, x, ps; atol=1.0f-3, rtol=1.0f-3,