TemporalGPs.jl

Fast inference for Gaussian processes in problems involving time. Partly built on results from https://proceedings.mlr.press/v161/tebbutt21a.html
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March 2020

TemporalGPs

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TemporalGPs.jl is a tool to make Gaussian processes (GPs) defined using AbstractGPs.jl fast for time-series. It provides a single-function public API that lets you specify that this package should perform inference, rather than AbstractGPs.jl.

JuliaCon 2020 Talk

Dependency Status

In the interest of managing expectations, please note that TemporalGPs does not currently operate with the most current version of AbstractGPs / Zygote / ChainRules. I (Will) am aware of this problem, and will sort it out as soon as I have the time!

Installation

TemporalGPs.jl is registered, so simply type the following at the REPL:

] add AbstractGPs KernelFunctions TemporalGPs

While you can install TemporalGPs without AbstractGPs and KernelFunctions, in practice the latter are needed for all common tasks in TemporalGPs.

Example Usage

Most examples can be found in the examples directory. In particular see the associated README.

This is a small problem by TemporalGPs' standard. See timing results below for expected performance on larger problems.

using AbstractGPs, KernelFunctions, TemporalGPs

# Specify a AbstractGPs.jl GP as usual
f_naive = GP(Matern32Kernel())

# Wrap it in an object that TemporalGPs knows how to handle.
f = to_sde(f_naive, SArrayStorage(Float64))

# Project onto finite-dimensional distribution as usual.
# x = range(-5.0; step=0.1, length=10_000)
x = RegularSpacing(0.0, 0.1, 10_000) # Hack for Zygote.
fx = f(x, 0.1)

# Sample from the prior as usual.
y = rand(fx)

# Compute the log marginal likelihood of the data as usual.
logpdf(fx, y)

# Construct the posterior distribution over `f` having observed `y` at `x`.
f_post = posterior(fx, y)

# Compute the posterior marginals.
marginals(f_post(x))

# Draw a sample from the posterior. Note: same API as prior.
rand(f_post(x))

# Compute posterior log predictive probability of `y`. Note: same API as prior.
logpdf(f_post(x), y)

Learning kernel parameters with Optim.jl, ParameterHandling.jl, and Zygote.jl

TemporalGPs.jl doesn't provide scikit-learn-like functionality to train your model (find good kernel parameter settings). Instead, we offer the functionality needed to easily implement your own training functionality using standard tools from the Julia ecosystem, as shown below.

# Load our GP-related packages.
using AbstractGPs
using KernelFunctions
using TemporalGPs

# Load standard packages from the Julia ecosystem
using Optim # Standard optimisation algorithms.
using ParameterHandling # Helper functionality for dealing with model parameters.
using Zygote # Algorithmic Differentiation

using ParameterHandling: flatten

# Declare model parameters using `ParameterHandling.jl` types.
flat_initial_params, unflatten = flatten((
    var_kernel = positive(0.6),
    λ = positive(2.5),
    var_noise = positive(0.1),
))

# Construct a function to unpack flattened parameters and pull out the raw values.
unpack = ParameterHandling.value  unflatten
params = unpack(flat_initial_params)

function build_gp(params)
    f_naive = GP(params.var_kernel * Matern52Kernel()  ScaleTransform(params.λ))
    return to_sde(f_naive, SArrayStorage(Float64))
end

# Generate some synthetic data from the prior.
const x = RegularSpacing(0.0, 0.1, 10_000)
const y = rand(build_gp(params)(x, params.var_noise))

# Specify an objective function for Optim to minimise in terms of x and y.
# We choose the usual negative log marginal likelihood (NLML).
function objective(params)
    f = build_gp(params)
    return -logpdf(f(x, params.var_noise), y)
end

# Check that the objective function works:
objective(params)

# Optimise using Optim. This optimiser often works fairly well in practice,
# but it's not going to be the best choice in all situations. Consult
# Optim.jl for more info on available optimisers and their properties.
training_results = Optim.optimize(
    objective  unpack,
    θ -> only(Zygote.gradient(objective  unpack, θ)),
    flat_initial_params + randn(3), # Add some noise to make learning non-trivial
    BFGS(
        alphaguess = Optim.LineSearches.InitialStatic(scaled=true),
        linesearch = Optim.LineSearches.BackTracking(),
    ),
    Optim.Options(show_trace = true);
    inplace=false,
)

# Extracting the final values of the parameters.
# Should be close to truth.
final_params = unpack(training_results.minimizer)

Once you've learned the parameters, you can use posterior, marginals, and rand to make posterior-predictions with the optimal parameters.

In the above example we optimised the parameters, but we could just as easily have utilised e.g. AdvancedHMC.jl in conjunction with a prior over the parameters to perform approximate Bayesian inference in them -- indeed, this is often a very good idea. We leave this as an exercise for the interested user (see e.g. the examples in Stheno.jl for inspiration).

Moreover, it should be possible to plug this into probabilistic programming framework such as Turing and Soss with minimal effort, since f(x, params.var_noise) is a plain old Distributions.MultivariateDistribution.

Performance Optimisations

There are a couple of ways that TemporalGPs.jl can represent things internally. In particular, it can use regular Julia Vector and Matrix objects, or the StaticArrays.jl package to optimise in certain cases. The default is the former. To employ the latter, just add an extra argument to the to_sde function:

f = to_sde(f_naive, SArrayStorage(Float64))

This tells TemporalGPs that you want all parameters of f and anything derived from it to be a subtype of a SArray with element-type Float64, rather than (for example) a Matrix{Float64}s and Vector{Float64}. The decision made here can have quite a dramatic effect on performance, as shown in the graph below. For "larger" kernels (large sums, spatio-temporal problems), you might want to consider ArrayStorage(Float64) instead.

Benchmarking Results

"naive" timings are with the usual AbstractGPs.jl inference routines, and is the default implementation for GPs. "lgssm" timings are conducted using to_sde with no additional arguments. "static-lgssm" uses the SArrayStorage(Float64) option discussed above.

Gradient computations use Zygote. Custom adjoints have been implemented to achieve this level of performance.

On-going Work

  • Optimisation
    • in-place implementation with ArrayStorage to reduce allocations
    • input data types for posterior inference - the RegularSpacing type is great for expressing that the inputs are regularly spaced. A carefully constructed data type to let the user build regularly-spaced data when working with posteriors would also be very beneficial.
  • Interfacing with other packages
    • When Stheno.jl moves over to the AbstractGPs interface, it should be possible to get some interesting process decomposition functionality in this package.
  • Approximate inference under non-Gaussian observation models

If you're interested in helping out with this stuff, please get in touch by opening an issue, commenting on an open one, or messaging me on the Julia Slack.

Relevant literature

See chapter 12 of [1] for the basics.

[1] - Särkkä, Simo, and Arno Solin. Applied stochastic differential equations. Vol. 10. Cambridge University Press, 2019.

Gotchas

  • And time-rescaling is assumed to be a strictly increasing function of time. If this is not the case, then your code will fail silently. Ideally an error would be thrown.