Merge pull request #74 from ACEsuit/truncsvd

Truncated SVD

src/solvers.jl

@@ -2,6 +2,7 @@ using LinearAlgebra: qr, I, norm
 using LowRankApprox: pqrfact
 using IterativeSolvers
 using .BayesianLinear
+using LinearAlgebra: SVD, svd
 
 @doc raw"""
 `struct QR` : linear least squares solver, using standard QR factorisation; 
@@ -148,3 +149,49 @@ function SKLEARN_ARD(; n_iter = 300, tol = 1e-3, threshold_lambda = 10000)
 end
 
 # solve(solver::SKLEARN_ARD, ...) is implemented in ext/
+
+@doc raw"""
+`struct TruncatedSVD` : linear least squares solver for approximately solving 
+```math 
+ θ = \arg\min \| A \theta - y \|^2 
+```
+- transform  $\tilde\theta  = P \theta$
+- perform svd on $A P^{-1}$
+- truncate svd at `rtol`, i.e. keep only the components for which $\sigma_i \geq {\rm rtol} \max \sigma_i$
+- Compute $\tilde\theta$ from via pseudo-inverse
+- Reverse transformation $\theta = P^{-1} \tilde\theta$
+
+Constructor
+```julia
+ACEfit.TruncatedSVD(; rtol = 1e-9, P = I)
+``` 
+where 
+* `rtol` : relative tolerance
+* `P` : right-preconditioner / tychonov operator
+"""
+struct TruncatedSVD
+    rtol::Number
+    P::Any
+end
+
+TruncatedSVD(; rtol = 1e-9, P = I) = TruncatedSVD(rtol, P)
+
+function trunc_svd(USV::SVD, Y, rtol)
+    U, S, V = USV # svd(A)
+    Ikeep = findall(x -> x > rtol, S ./ maximum(S))
+    U1 = @view U[:, Ikeep]
+    S1 = S[Ikeep]
+    V1 = @view V[:, Ikeep]
+    return V1 * (S1 .\ (U1' * Y))
+end
+
+function solve(solver::TruncatedSVD, A, y)
+    AP = A / solver.P
+    print("Truncted SVD: perform svd ... ")
+    USV = svd(AP)
+    print("done. truncation ... ")
+    θP = trunc_svd(USV, y, solver.rtol)
+    println("done.")
+    return Dict{String, Any}("C" => solver.P \ θP)
+end
+

test/test_linearsolvers.jl

@@ -6,8 +6,12 @@ using PythonCall
 @info("Test Solver on overdetermined system")
 Nobs = 10_000
 Nfeat = 100
-A = randn(Nobs, Nfeat) / sqrt(Nobs)
-y = randn(Nobs)
+A1 = randn(Nobs, Nfeat) / sqrt(Nobs)
+U, S1, V = svd(A1)
+S = 1e-4 .+ ((S1 .- S1[end]) / (S1[1] - S1[end])).^2
+A = U * Diagonal(S) * V'
+c_ref = randn(Nfeat)
+y = A * c_ref + 1e-3 * randn(Nobs) / sqrt(Nobs)
 P = Diagonal(1.0 .+ rand(Nfeat))
 
 @info(" ... QR")
@@ -16,66 +20,94 @@ results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
-@info(" ... regularised QR, λ = 1.0")
-solver = ACEfit.QR(lambda = 1e0, P = P)
+@info(" ... regularised QR, λ = 1e-5")
+solver = ACEfit.QR(lambda = 1e-5, P = P)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
-@info(" ... regularised QR, λ = 10.0")
-solver = ACEfit.QR(lambda = 1e1, P = P)
+@info(" ... regularised QR, λ = 1e-2")
+solver = ACEfit.QR(lambda = 1e-2, P = P)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
 @info(" ... RRQR, rtol = 1e-15")
 solver = ACEfit.RRQR(rtol = 1e-15, P = P)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
-@info(" ... RRQR, rtol = 0.5")
-solver = ACEfit.RRQR(rtol = 0.5, P = P)
+
+@info(" ... RRQR, rtol = 1e-5")
+solver = ACEfit.RRQR(rtol = 1e-5, P = P)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
-@info(" ... RRQR, rtol = 0.99")
-solver = ACEfit.RRQR(rtol = 0.99, P = P)
+@info(" ... RRQR, rtol = 1e-3")
+solver = ACEfit.RRQR(rtol = 1e-3, P = P)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
 @info(" ... LSQR")
 solver = ACEfit.LSQR(damp = 0, atol = 1e-6)
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
 @info(" ... SKLEARN_BRR")
 solver = ACEfit.SKLEARN_BRR()
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
 @info(" ... SKLEARN_ARD")
 solver = ACEfit.SKLEARN_ARD()
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
 
 @info(" ... BLR")
 solver = ACEfit.BLR()
 results = ACEfit.solve(solver, A, y)
 C = results["C"]
 @show norm(A * C - y)
 @show norm(C)
+@show norm(C - c_ref)
+
+@info(" ... TruncatedSVD(; rtol = 1e-5)")
+solver = ACEfit.TruncatedSVD(; rtol = 1e-5)
+results = ACEfit.solve(solver, A, y)
+C = results["C"]
+@show norm(A * C - y)
+@show norm(C)
+@show norm(C - c_ref)
+
+@info(" ... TruncatedSVD(; rtol = 1e-4)")
+solver = ACEfit.TruncatedSVD(; rtol=1e-4)
+results = ACEfit.solve(solver, A, y)
+C = results["C"]
+@show norm(A * C - y)
+@show norm(C)
+@show norm(C - c_ref)
+