SciML / ModelingToolkit.jl

An acausal modeling framework for automatically parallelized scientific machine learning (SciML) in Julia. A computer algebra system for integrated symbolics for physics-informed machine learning and automated transformations of differential equations
https://mtk.sciml.ai/dev/
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Parameter identifiability example from docs fails #2881

Open moble opened 1 month ago

moble commented 1 month ago

Describe the bug 🐞

Following the example on this page results in

ERROR: Measured quantities (output functions) were not provided and no outputs were found.

I'm not sure that this package is really to blame. Maybe @pogudingleb could provide some insight?

Expected behavior

I would have thought that marking y1(t) and y2(t) with [output = true] would be enough to communicate that these are outputs.

Minimal Reproducible Example 👇

I've just copied the example code, but run it in a temp environment:

using Pkg
Pkg.activate(; temp=true)
Pkg.add(["StructuralIdentifiability", "ModelingToolkit"])

using StructuralIdentifiability, ModelingToolkit
using ModelingToolkit: t_nounits as t, D_nounits as D

@mtkmodel Biohydrogenation begin
    @variables begin
        x4(t)
        x5(t)
        x6(t)
        x7(t)
        y1(t), [output = true]
        y2(t), [output = true]
    end
    @parameters begin
        k5
        k6
        k7
        k8
        k9
        k10
    end
    # define equations
    @equations begin
        D(x4) ~ -k5 * x4 / (k6 + x4)
        D(x5) ~ k5 * x4 / (k6 + x4) - k7 * x5 / (k8 + x5 + x6)
        D(x6) ~ k7 * x5 / (k8 + x5 + x6) - k9 * x6 * (k10 - x6) / k10
        D(x7) ~ k9 * x6 * (k10 - x6) / k10
        y1 ~ x4
        y2 ~ x5
    end
end

# define the system
@mtkbuild de = Biohydrogenation()

# query local identifiability
# we pass the ode-system
local_id_all = assess_local_identifiability(de, prob_threshold = 0.99)

Error & Stacktrace ⚠️

ERROR: Measured quantities (output functions) were not provided and no outputs were found.
Stacktrace:
 [1] error(s::String)
   @ Base ./error.jl:35
 [2] macro expansion
   @ ~/.julia/packages/StructuralIdentifiability/GXfvN/ext/ModelingToolkitSIExt.jl:299 [inlined]
 [3] _assess_local_identifiability(ode::ODESystem; measured_quantities::Vector{…}, funcs_to_check::Vector{…}, prob_threshold::Float64, type::Symbol)
   @ ModelingToolkitSIExt ~/.julia/packages/TimerOutputs/Lw5SP/src/TimerOutput.jl:237
 [4] _assess_local_identifiability
   @ ~/.julia/packages/TimerOutputs/Lw5SP/src/TimerOutput.jl:230 [inlined]
 [5] (::ModelingToolkitSIExt.var"#42#43"{Vector{Array{Equation}}, Vector{Array}, Float64, Symbol, ODESystem})()
   @ ModelingToolkitSIExt ~/.julia/packages/StructuralIdentifiability/GXfvN/ext/ModelingToolkitSIExt.jl:274
 [6] with_logstate(f::Function, logstate::Any)
   @ Base.CoreLogging ./logging.jl:515
 [7] with_logger
   @ ./logging.jl:627 [inlined]
 [8] assess_local_identifiability(ode::ODESystem; measured_quantities::Vector{…}, funcs_to_check::Vector{…}, prob_threshold::Float64, type::Symbol, loglevel::Base.CoreLogging.LogLevel)
   @ ModelingToolkitSIExt ~/.julia/packages/StructuralIdentifiability/GXfvN/ext/ModelingToolkitSIExt.jl:273
 [9] top-level scope
   @ ~/.julia/dev/PostNewtonian/notes/modeling_toolkit/structural_identifiability_bug.jl:42
Some type information was truncated. Use `show(err)` to see complete types.

Environment (please complete the following information):

Status `/private/var/folders/bh/rg4bdsl965l0572z3vtmwkr40000gn/T/jl_B1llWc/Project.toml`
  [961ee093] ModelingToolkit v9.25.0
  [220ca800] StructuralIdentifiability v0.5.8
Status `/private/var/folders/bh/rg4bdsl965l0572z3vtmwkr40000gn/T/jl_B1llWc/Manifest.toml`
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Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m`
Julia Version 1.10.4
Commit 48d4fd48430 (2024-06-04 10:41 UTC)
Build Info:
  Official https://julialang.org/ release
Platform Info:
  OS: macOS (arm64-apple-darwin22.4.0)
  CPU: 12 × Apple M2 Max
  WORD_SIZE: 64
  LIBM: libopenlibm
  LLVM: libLLVM-15.0.7 (ORCJIT, apple-m1)
Threads: 8 default, 0 interactive, 4 GC (on 8 virtual cores)
Environment:
  JULIA_EDITOR = code
pogudingleb commented 1 month ago

@moble Thanks for reporting! This is indeed a big in the interface, this particular way of defining models does not quite work in the current versions. I am refactoring right now ModelingToolkit interface, I will fix this as well.

For the time being, you can just pass the observed quantities to the function directly like this

using StructuralIdentifiability, ModelingToolkit
using ModelingToolkit: t_nounits as t, D_nounits as D

@mtkmodel Biohydrogenation begin
    @variables begin
        x4(t)
        x5(t)
        x6(t)
        x7(t)
        y1(t), [output = true]
        y2(t), [output = true]
    end
    @parameters begin
        k5
        k6
        k7
        k8
        k9
        k10
    end
    # define equations
    @equations begin
        D(x4) ~ -k5 * x4 / (k6 + x4)
        D(x5) ~ k5 * x4 / (k6 + x4) - k7 * x5 / (k8 + x5 + x6)
        D(x6) ~ k7 * x5 / (k8 + x5 + x6) - k9 * x6 * (k10 - x6) / k10
        D(x7) ~ k9 * x6 * (k10 - x6) / k10
    end
end

# define the system
@mtkbuild de = Biohydrogenation()

x4, x5, x6, x7 = unknowns(de)

# query local identifiability
# we pass the ode-system
local_id_all = assess_local_identifiability(de, measured_quantities = [x4, x5], prob_threshold = 0.99)
moble commented 1 month ago

Thanks for looking into this, Gleb! Since posting this, I took a look too and found ModelingToolkit.observed. Is this what you need? In particular, could you change the signatures in your extension to use that as a default value, like this:

function StructuralIdentifiability.find_identifiable_functions(
    ode::ModelingToolkit.ODESystem;
    measured_quantities = ModelingToolkit.observed(ode),

Thanks for your help!

pogudingleb commented 1 month ago

Thanks for looking into this, Gleb! Since posting this, I took a look too and found ModelingToolkit.observed. Is this what you need? In particular, could you change the signatures in your extension to use that as a default value, like this:

function StructuralIdentifiability.find_identifiable_functions(
    ode::ModelingToolkit.ODESystem;
    measured_quantities = ModelingToolkit.observed(ode),

Thanks for your help!

Thanks! We indeed used observed before (but in a less nice way as you proposed) but this code was lost in some transformations and, apparently, was not covered in the tests. I will fix this for the next release.

pogudingleb commented 2 weeks ago

@moble Thanks again for reporting this! The example should work with the new release of StructuralIdentifiability (0.5.9) as you wrote it originally.