Various docs tasks for consistency

.buildkite/pipeline.yml

@@ -1,5 +1,5 @@
 env:
-  JULIA_VERSION: "1.9.2"
+  JULIA_VERSION: "1.10.0"
   OPENBLAS_NUM_THREADS: 1
   GKSwstype: nul
 
@@ -22,6 +22,7 @@ steps:
       queue: central
       slurm_ntasks: 1
 
+
   - wait
 
   - label: "Lorenz"

.github/workflows/JuliaFormatter.yml

@@ -31,7 +31,7 @@ jobs:
     - uses: julia-actions/setup-julia@latest
       if: steps.filter.outputs.julia_file_change == 'true'
       with:
-        version: 1.7
+        version: 1
 
     - name: Apply JuliaFormatter
       if: steps.filter.outputs.julia_file_change == 'true'

.github/workflows/Tests.yml

@@ -25,7 +25,7 @@ jobs:
     - name: Set up Julia
       uses: julia-actions/setup-julia@v1
       with:
-        version: 1.7.3
+        version: 1
 
     - name: Install Julia Project Packages
       # we add this ENV varaible to force PyCall to download and use Conda rather than
@@ -80,7 +80,7 @@ jobs:
     - name: Set up Julia
       uses: julia-actions/setup-julia@v1
       with:
-        version: 1.7.3
+        version: 1
 
     - name: Install Julia Project Packages
       env:
@@ -120,7 +120,7 @@ jobs:
     - name: Set up Julia
       uses: julia-actions/setup-julia@v1
       with:
-        version: 1.7.3
+        version: 1
 
     - name: Install Julia Project Packages
       env:

docs/make.jl

@@ -17,8 +17,6 @@ examples = [
     ],
 ]
 
-design = ["AbstractMCMC sampling API" => "API/AbstractMCMC.md"]
-
 api = [
     "CalibrateEmulateSample" => [
         "Emulators" => [
@@ -31,18 +29,21 @@ api = [
     ],
 ]
 
+emulate = [
+    "Emulator" => "emulate.md",
+    "Gaussian Process" => "GaussianProcessEmulator.md",
+    "Random Features" => "random_feature_emulator.md",
+]
 pages = [
     "Home" => "index.md",
     "Installation instructions" => "installation_instructions.md",
     "Contributing" => "contributing.md",
-    "Calibrate" => "calibrate.md",
-    "Emulate" => "emulate.md",
     "Examples" => examples,
-    "Gaussian Process" => "GaussianProcessEmulator.md",
-    "Random Features" => "random_feature_emulator.md",
-    "Package Design" => design,
-    "API" => api,
+    "Calibrate" => "calibrate.md",
+    "Emulate" => emulate,
+    "Sample" => "sample.md",
     "Glossary" => "glossary.md",
+    "API" => api,
 ]
 
 #----------

docs/src/index.md

@@ -19,31 +19,53 @@ y = \mathcal{G}(\theta) + \eta,
 ```
 where the noise ``\eta`` is drawn from a $d$-dimensional Gaussian with distribution ``\mathcal{N}(0, \Gamma_y)``.
 
+
 ### The inverse problem
 
 Given an observation ``y``, the computer model ``\mathcal{G}``, the observational noise ``\Gamma_y``, and some broad prior information on ``\theta``, we return the joint distribution of a data-informed distribution for "``\theta`` given ``y``".
 
 As the name suggests, `CalibrateEmulateSample.jl` breaks this problem into a sequence of three steps: calibration, emulation, and sampling. A comprehensive treatment of the calibrate-emulate-sample approach to Bayesian inverse problems can be found in [Cleary et al. (2020)](https://arxiv.org/pdf/2001.03689.pdf).
 
-### The three steps of the algorithm:
+### The three steps of the algorithm: see our walkthrough of the [Sinusoid Example](@ref)
+
+**Learn the vertical shift and amplitude of the signal given the noisy observation**
+```@raw html
+<img src="assets/sinusoid_true_vs_observed_signal.png" width="400">
+```
 
-The **calibrate** step of the algorithm consists of an application of [Ensemble Kalman Processes](https://github.com/CliMA/EnsembleKalmanProcesses.jl), which generates input-output pairs ``\{\theta, \mathcal{G}(\theta)\}`` in high density around an optimal parameter ``\theta^*``. This ``\theta^*`` will be near a mode of the posterior distribution (Note: This the only time we interface with the forward model ``\mathcal{G}``).
+The **calibrate** step of the algorithm consists of an application of [Ensemble Kalman Processes](https://github.com/CliMA/EnsembleKalmanProcesses.jl), which generates input-output pairs ``\{\theta, \mathcal{G}(\theta)\}`` in high density around an optimal parameter ``\theta^*``. Here, ``\theta`` are amplitude and vertical shift pairs, and ``\mathcal{G}(\theta)`` are the resulting signal mean and range. This ``\theta^*`` will be near a mode of the posterior distribution (Note: This is the only time we interface with the forward model ``\mathcal{G}``).
+
+**calibrate with EKP to generate data pairs...**
+```@raw html
+<img src="assets/sinusoid_eki_pairs.png" width="400">
+```
 
 The **emulate** step takes these pairs ``\{\theta, \mathcal{G}(\theta)\}`` and trains a statistical surrogate model (e.g., a Gaussian process), emulating the forward map ``\mathcal{G}``.
 
+**emulate the map statistically from EKP pairs...** 
+```@raw html
+<img src="assets/sinusoid_GP_emulator_contours.png" width="400">
+```
 The **sample** step uses this surrogate in place of ``\mathcal{G}`` in a sampling method (Markov chain Monte Carlo) to sample the posterior distribution of ``\theta``.
 
+**sample the emulated map with MCMC...**
+```@raw html
+<img src="assets/sinusoid_MCMC_hist_GP.png" width="400">
+```
+
+## Code Components
+
 `CalibrateEmulateSample.jl` contains the following modules:
 
-Module                       | Purpose
------------------------------|--------------------------------------------------------
-CalibrateEmulateSample.jl    | Pulls in the [Ensemble Kalman Processes](https://github.com/CliMA/EnsembleKalmanProcesses.jl) package
-Emulator.jl                  | Emulate: Modular template for emulators
-GaussianProcess.jl           | - A Gaussian process emulator
-MarkovChainMonteCarlo.jl     | Sample: Modular template for MCMC 
-Utilities.jl                 | Helper functions
+Module                                 | Purpose
+---------------------------------------|--------------------------------------------------------
+CalibrateEmulateSample.jl              | A wrapper for the pipeline
+Emulator.jl                            | Modular template for the emulators
+GaussianProcess.jl                     | A Gaussian process emulator
+Scalar/VectorRandomFeatureInterface.jl | A Scalar/Vector-output Random Feature emulator 
+MarkovChainMonteCarlo.jl               | Modular template for Markov Chain Monte Carlo samplers
+Utilities.jl                           | Helper functions
 
-**The best way to get started is to have a look at the examples!**
 
 ## Authors
 

docs/src/random_feature_emulator.md

@@ -13,6 +13,34 @@ The `VectorRandomFeatureInterface`, when applied to multidimensional problems, d
 
 Building a random feature interface is similar to building a Gaussian process: one defines a kernel to encode similarities between outputs ``(y_i,y_j)`` based on inputs ``(x_i,x_j)``. Additionally, one must specify the number of random feature samples to be taken to build the emulator.
 
+# Recommended configuration
+
+Below is listed a recommended configuration that is flexible and requires learning relatively few parameters. Users can increase `r` to balance flexibility against having more kernel hyperparameters to learn.
+
+```julia
+using CalibrateEmulateSample.Emulators
+# given input_dim, output_dim, and a PairedDataContainer
+
+# define number of features for prediction
+n_features = 400 # number of features for prediction 
+
+# define kernel 
+nugget = 1e8*eps() # small nugget term
+r = 1 # start with smallest rank 
+lr_perturbation = LowRankFactor(r, nugget) 
+nonsep_lrp_kernel = NonseparableKernel(lr_perturbation) 
+
+# configure optimizer
+optimizer_options = Dict(
+    "verbose" => true, # print diagnostics for optimizer
+    "n_features_opt" => 100, # use less features during hyperparameter optimization/kernel learning
+    "cov_sample_multiplier" => 1.0, # use to reduce/increase number of samples in initial cov estimation stage
+)
+
+machine_learning_tool = VectorRandomFeatureInterface(n_features, input_dim, output_dim, optimizer_options = optimizer_options)
+```
+Users can change the kernel complexity with `r`, and the number of features for prediciton with `n_features` and optimization with `n_features_opt`. 
+
 # User Interface
 
 `CalibrateEmulateSample.jl` allows the random feature emulator to be built using the external package [`RandomFeatures.jl`](https://github.com/CliMA/RandomFeatures.jl). In the notation of this package's documentation, our interface allows for families of `RandomFourierFeature` objects to be constructed with different Gaussian distributions of the "`xi`" a.k.a weight distribution, and with a learnable "`sigma`", a.k.a scaling parameter.
@@ -37,8 +65,8 @@ To adjust the expressivity of the random feature family one can define the keywo
 
 We have two types,
 ```julia
-separable_kernel = Separable(input_cov_structure, output_cov_structure)
-nonseparable_kernel = Nonseparable(cov_structure)
+separable_kernel = SeparableKernel(input_cov_structure, output_cov_structure)
+nonseparable_kernel = NonseparableKernel(cov_structure)
 ```
 where the `cov_structure` implies some imposed user structure on the covariance structure. The basic covariance structures are given by 
 ```julia

docs/src/API/AbstractMCMC.md → docs/src/sample.md

@@ -1,14 +1,66 @@
-# AbstractMCMC sampling API
+# The Sample stage
 
 ```@meta
 CurrentModule = CalibrateEmulateSample.MarkovChainMonteCarlo
 ```
 
-The "sample" part of CES refers to exact sampling from the emulated posterior via [Markov chain Monte
-Carlo](https://en.wikipedia.org/wiki/Markov_chain_Monte_Carlo) (MCMC). Within this paradigm, we want to provide the
-flexibility to use multiple sampling algorithms; the approach we take is to use the general-purpose
-[AbstractMCMC.jl](https://turing.ml/dev/docs/for-developers/interface) API, provided by the
-[Turing.jl](https://turing.ml/dev/) probabilistic programming framework.
+The "sample" part of CES refers to exact sampling from the emulated posterior. In our current framework this is acheived with a [Markov chain Monte
+Carlo algorithm](https://en.wikipedia.org/wiki/Markov_chain_Monte_Carlo) (MCMC). Within this paradigm, we want to provide the flexibility to use multiple sampling algorithms; the approach we take is to use the general-purpose [AbstractMCMC.jl](https://turing.ml/dev/docs/for-developers/interface) API, provided by the [Turing.jl](https://turing.ml/dev/) probabilistic programming framework.
+
+
+## User interface
+
+We briefly outline an instance of how one sets up and uses MCMC within the CES package. The user first provides a Protocol (i.e. how one wishes to generate proposals)
+
+```julia
+protocol = RWMHSampling() # Random-Walk algorithm
+# protocol = pCNMHSampling() # preconditioned-Crank-Nicholson algorithm
+```
+Then one builds the MCMC by providing the standard Bayesian ingredients (prior and data) from the Calibrate stage, alongside the trained statistical emulator from the Emulate stage:
+```julia
+mcmc = MCMCWrapper(
+    protocol,
+    truth_sample, 
+    prior,
+    emulator;
+    init_params=mean_u_final,
+    burnin=10_000,
+)
+```
+The keyword arguments `init_params` give a starting step of the chain (often taken to be the mean of the final iteration of Calibrate stage), and a `burnin` gives a number of initial steps to be discarded when drawing statistics from the Sampling method.
+
+For good efficiency, one often needs to run MCMC with a problem-dependent step size. We provide a simple utility to help choose this. Here the optimizer runs short chains (of length `N`), and adjusts the step-size until the MCMC acceptance rate falls within an acceptable range, returning this step size.
+```julia
+new_step = optimize_stepsize(
+mcmc;
+init_stepsize = 1,
+N = 2000
+)
+```
+To generate ``10^5`` samples with a given step size (and optional random number generator `rng`), one calls
+```julia
+chain = sample(rng, mcmc, 100_000; stepsize = new_step)
+display(chain) # gives diagnostics
+```
+The return argument is stored in an `MCMCChains.Chains` object. To convert this back into a `ParameterDistribution` type (which contains e.g. the transformation maps) one can call
+```julia
+posterior = get_posterior(mcmc, chain)
+constrained_posterior = transform_unconstrained_to_constrained(prior, get_distribution(posterior))
+```
+
+One can quickly plot the marginals of the prior and posterior distribution with
+```julia
+using Plots
+plot(prior)
+plot!(posterior)
+```
+or extract statistics of the (unconstrained) distribution with
+```julia
+mean_posterior = mean(posterior)
+cov_posterior = cov(posterior)
+```
+
+# [Further details on the implementation](@id AbstractMCMC sampling API)
 
 This page provides a summary of AbstractMCMC which augments the existing documentation
 (\[[1](https://turing.ml/dev/docs/for-developers/interface)\],