# Creating and Using Samplers

## Sampling Trajectories and Boltzmann

At their core, all of the included methods sample, approximately, from Botlzmann distributinos of the type $\mu(x) \propto e^{-\beta V(x)}$, where the user must specify the potential, V(x), along with an appropriate inverse temperature, β.

The potential, V(x), must be formulated so that its input argument, x is an array, even if the problem is in $\mathbb{R}^1$. For the scalar double well potential, $V(x) = (x^2-1)^2$, this would be implemneted as:

function V(x)
return (x[1]^2 -1)^2
end

### Constructing the Sampler

Having defined the potential, a sampler object must first be defined. For instance,

rwm_sampler = RWM(V, β, Δt);

constructs the random walk Metropolis (RWM) sampler for the Boltzmann disribution with time step''Δt.

Other samplers require additional arguments. For instance to use the HMC sampler, we would call

sampler = HMC(V, gradV!, β, M, Δt, nΔt);

• gradV! - in-place implementation of ∇V(x),
• M - mass matrix
• nΔt - number of Verlet steps of size Δt in each HMC iteration.

### Sampling a Trajectory

BasicMD.sample_trajectoryMethod
sample_trajectory(x₀, sampler; options=MDOptions())

Run the sampler starting at x₀. Number of iterations and interval between saves are set using the options argument. For Metropolis samplers, the running acceptance rates are also resturned.

Fields

• x₀ - Starting position for sampler
• sampler - Desired sampler

Optional Fields

• options - Sampling options, including number of iteration
• constraints - Constraints on the trajectory

Having created the sampler strucutre and chosen an initial point, x0, we call sample_trajectory:

xvals, avals = sampler_trajectory(x0, sampler);

For a Metropolis sampler, like RWM, we return:

• xvals - the array of sampled points
• avals - the running average of the acceptance rate For non-Metropolis

samplers, the avals argument is not returned.

Examples:

### Controlling Output

The sample_trajectory command will allocates and returns an array of samples. The number of iterations and the sampling frequency is controlled through the options argument. By default, if this is not specified, the sampler will be called for 10^4 iterations, and record every iteration. To change this, we construct an MDOptions structure and pass that in.

Additionally, one may be in the setting where we do not need to record the full trajectory, but merely the position at the terminal iterate. This is handled with

BasicMD.sample_trajectory!Method
sample_trajectory!(x, sampler; options=MDOptions())

In place applciation of the sampler to x. Number of iterations are set using the options argument.

Fields

• x - Starting position for sampler, modified in place
• sampler - Desired sampler

Optional Fields

• options - Sampling options, including number of iteration

## Sampling Observables

Often, one is not interested in the full trajectory $\{X_t\}$, but rather the time series observables computed on the trajectory. Given a function $f:\mathbb{R}^d\to \mathbb{R}$, it may be satisfactory to simply know $\{f(X_t)\}$. When $d$ is high dimensional, only saving the observavble can cut computational cost and storage. Typically, this is done in order to estimate ergodic averages,

$$$\mathbb{E}_\mu[f(X)] = \int f(x)\mu(dx) \approx \frac{1}{n}\sum_{n=1}^n f(X_{t_n}).$$$

This is accomplished using

BasicMD.sample_observablesMethod
sample_observables(x₀, sampler, observables; options=MDOptions())

Run the sampler starting at x₀, evaluating the trajectory on a tuple of observables scalar functions. Number of iterations and interval between saves are set using the options argument. Only the computed observables are returned.

Fields

• x - Starting position for sampler, modified in place
• sampler - Desired sampler
• observables - Observables on which to evaluate the trajectory

Optional Fields

• TO- Observable data type, if needed, should be entered as the first argument
• options - Sampling options, including number of iteration

This is quite similar to sample_trajectory, except that one must pass an additional argument, a structure containing the desired observables. Additionally, only the time series of observables is returned, regardless of whether a Metropolis sampler is used or not.

The observables argument should be a tuple of scalar valued functions, i.e. for a single observable:

f(x) = x[1]; # first component
obs = (f,);

and for multiple observables:

f₁(x) = x[1]; # first component
f₂(x) = V(x); # energy
obs = (f₁,f₂);

When calling the function,

observable_traj = sample_observables(x₀, sampler,obs, options=opts);

the returned object, observable_traj is a matrix. Each row corresponding to an individual observable, recorded at the times specified by the MDOptions.

Examples:

## Sampling with Constraints and Nonequilibrium Proccesses

Elementary, experimental, tools for enforcing constraints on the system, like $X_t \in A$ or $g(X_t)=0$ have been implemented. This is accomplished by passing a constraints structure to one of sample_trajectory!, sample_trajectory, or sample_obsevables:

traj = sample_trajectory(x₀, sampler, constraints);

The constraints are constructed with

BasicMD.ConstraintsType

Constraints{TA, TB, TI}(beforeupdate!::TA, afterupdate!::TB, nbefore::TI, nafter::TI) where {TA, TB, TI<:Integer}

Set constraints on the sampler, if desired

Fields

• before_update! - Constraint to apply before a step of the sampler
• after_update! - Constraint to apply after a step of the sampler
• n_before - Perform before! at 0, n_before-1, 2 n_before-1,...
• n_after - Perform after! at n_after, 2 n_after,...

before_update! and after_update! are in place transforms on the sampler's state type. As their names imply, one is called before the sampler update step while the other is called after. Additionally, they need not be executed at every step, and can instead be called every n_before or every n_after steps, as desired. Set these to 1 and 1 if you wish to call them at every step. trivial_constraint! is included, and may be used for either the before_update! or after_update! steps; this leaves the state undisturbed.

A key motivation for including this constraint module was to be able to sample from non-equilibrium steady states. In particular, consider the case that we have a (continuous) trajectory, $X_t$ with $X_0 = x_0$. When $X_t$ arrives at some set $B$, it recycles to $x_0$, and repeats. Running this process to equilibrium and computing the particle flux into set $B$ allows one to estimate the Mean First Passage Time (MFPT) form $x_0\to B$:

$$$\frac{1}{\text{MFPT}} = \lim_{T\to \infty} \frac{\text{Cumulative \# of arrivals at B till time T}}{T}$$$

This can be approximated in a finite time simulation with time step $\Delta t$ by the expression

$$$\frac{1}{\text{MFPT}} \approx \frac{1}{N \Delta t } \sum_{k=0}^{N-1} 1_B(\tilde{X}_k)$$$

Here, $\tilde{X}_k$ is a modified discrete-in-time process that resets to $x_0$ upon arrival at $B$. In the case that we are using an Euler-Maruyama integrator, this corresponds to

$$$\tilde{X}_{k+1} = \begin{cases} \tilde{X}_k - \nabla V(\tilde{X}_k) \Delta t + \sqrt{2\beta^{-1}\Delta t}\xi_{k+1} & \tilde{X}_k \notin B\\ x_0 & \tilde{X}_k \in B \end{cases}$$$

Examples: