Talk for Imperial College Mathematics PhD Symposium

Matérn 

Gaussian Processes

 on Graphs

Alexander Terenin

https://avt.im/ · @avt_im

Gaussian Processes

Matérn Gaussian Processes

$$ \htmlData{class=fragment fade-out,fragment-index=9}{ \footnotesize \mathclap{ k_\nu(x,x') = \sigma^2 \frac{2^{1-\nu}}{\Gamma(\nu)} \del{\sqrt{2\nu} \frac{\norm{x-x'}}{\kappa}}^\nu K_\nu \del{\sqrt{2\nu} \frac{\norm{x-x'}}{\kappa}} } } \htmlData{class=fragment d-print-none,fragment-index=9}{ \footnotesize \mathclap{ k_\infty(x,x') = \sigma^2 \exp\del{-\frac{\norm{x-x'}^2}{2\kappa^2}} } } $$ $\sigma^2$: variance $\kappa$: length scale $\nu$: smoothness
$\nu\to\infty$: recovers squared exponential kernel

$\nu = 1/2$

$\nu = 3/2$

$\nu = 5/2$

$\nu = \infty$

Weighted Undirected Graphs

$$ f : G \to \R $$

$$ f\Big(\smash{\includegraphics[height=2.75em,width=1.5em]{figures/g1.svg}}\Big) \to \R $$

$$ f\Big(\smash{\includegraphics[height=2.75em,width=1.5em]{figures/g2.svg}}\Big) \to \R $$

$$ f\Big(\smash{\includegraphics[height=2.75em,width=1.5em]{figures/g3.svg}}\Big) \to \R $$

Stochastic Partial Differential Equations

$$ \htmlClass{fragment}{ \underset{\t{Matérn}}{\undergroup{\del{\frac{2\nu}{\kappa^2} - \Delta}^{\frac{\nu}{2}+\frac{d}{4}} f = \c{W}}} } \qquad \htmlClass{fragment}{ \underset{\t{squared exponential}}{\undergroup{\vphantom{\del{\frac{2\nu}{\kappa^2} - \Delta}^{\frac{\nu}{2}+\frac{d}{4}}} e^{-\frac{\kappa^2}{4}\Delta} f = \c{W}}} } $$ $\Delta$: Laplacian $\c{W}$: (rescaled) white noise
$e^{-\frac{\kappa^2}{4}\Delta}$: (rescaled) heat semigroup

The Graph Laplacian

$$ \htmlClass{fragment}{ (\m\Delta\v{f})(x) = \sum_{x' \~ x} w_{xx'} (f(x) - f(x')) } $$ $$ \htmlClass{fragment}{ \m\Delta = \m{D} - \m{W} } $$ $\m{D}$: degree matrix $\m{W}$: (weighted) adjacency matrix

Note: different sign convention, analogous to Euclidean $-\Delta$

Graph Matérn Gaussian Processes

$$ \htmlClass{fragment}{ \underset{\t{Matérn}}{\undergroup{\del{\frac{2\nu}{\kappa^2} + \m\Delta}^{\frac{\nu}{2}} \v{f} = \c{W}\mathrlap{\hspace*{-2.42ex}\c{W}\hspace*{-2.42ex}\c{W}}}} } \qquad \htmlClass{fragment}{ \underset{\t{squared exponential}}{\undergroup{\vphantom{\del{\frac{2\nu}{\kappa^2} - \m\Delta}^{\frac{\nu}{2}+\frac{d}{4}}} e^{\frac{\kappa^2}{4}\m\Delta} \v{f} = \c{W}\mathrlap{\hspace*{-2.42ex}\c{W}\hspace*{-2.42ex}\c{W}}}} } $$ $\m\Delta$: graph Laplacian $\c{W}\mathrlap{\hspace*{-2.42ex}\c{W}\hspace*{-2.42ex}\c{W}}$: standard Gaussian

Graph Matérn Gaussian Processes

$$ \htmlClass{fragment}{ \underset{\t{Matérn}}{\undergroup{\vphantom{\v{f} \~\f{N}\del{\v{0},e^{-\frac{\kappa^2}{4}\m\Delta}}} \v{f} \~\f{N}\del{\v{0},{\textstyle\del{\frac{2\nu}{\kappa^2} + \m\Delta}^{-\nu}}}}} } \qquad \htmlClass{fragment}{ \underset{\t{squared exponential}}{\undergroup{\v{f} \~\f{N}\del{\v{0},e^{-\frac{\kappa^2}{2}\m\Delta}}}} } $$

Graph Fourier Features

$$ \htmlClass{fragment}{ k_\nu(x,x') = \frac{\sigma^2}{C_\nu} \sum_{n=1}^{|G|} \del{\frac{2\nu}{\kappa^2} + \lambda_n}^{-\nu} \v{f}_n(x)\v{f}_n(x') } $$ $\lambda_n,\v{f}_n$: eigenvalues and eigenvectors of graph Laplacian

Prior Variance

(a) Complete graph

(b) Star graph

(c) Random graph

(d) Random graph

Prior variance depends on geometry

Example: Graph Interpolation of Traffic

(a) Predictive mean

(b) Standard deviation

Example: Graph Interpolation of Traffic

(a) Predictive mean

(b) Standard deviation

Connection with Matérn Gaussian Processes on Riemannian Manifolds

Thank you!

https://avt.im/· @avt_im

V. Borovitskiy, I. Azangulov, A. Terenin, P. Mostowsky, M. P. Deisenroth. Matérn Gaussian Processes on Graphs. Artificial Intelligence and Statistics, 2021.

V. Borovitskiy, A. Terenin, P. Mostowsky, M. P. Deisenroth. Matérn Gaussian Processes on Riemannian Manifolds. Advances in Neural Information Processing Systems, 2020.