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Title: Approximate Inference for Fully Bayesian Gaussian Process Regression

Paper content:
Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function.
The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called Type II maximum likelihood or ML-II).
An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call Fully Bayesian Gaussian Process Regression (GPR)
. This work considers two approximations to the intractable hyperparameter posterior
, 1) Hamiltonian Monte Carlo (HMC) yielding a sampling based approximation and
2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full rank Gaussian accounting for correlations between hyperparameters.
We analyse the predictive performance for fully Bayesian GPR on a range of benchmark data sets.
We demonstrate the feasibility of fully Bayesian GPR in the Gaussian likelihood setting for moderate sized high-dimensional data sets with composite kernels.
We present a concise comparative analysis across different approximation schemes and find that VI schemes based on the Gaussian variational family are only marginally inferior in terms of predictive performance to the gold standard HMC.
While sampling with HMC can be tuned to generate samples from multi-modal posteriors using tempered transitions (Neal, 1996) , the predictions can remain invariant to samples from different hyperparameter modes.
Fully Bayesian bottom: Airline).
In the CO 2 data where we undertake long-range extrapolation, the uncertainty intervals under the full Bayesian schemes capture the true observations while ML-II underestimates predictive uncertainty.
For the Airline dataset, red in each twoway plot denotes ML-II, the uncertainty intervals under the full Bayesian schemes capture the upward trend better than ML-II.
The latter also misses on structure that the other schemes capture.
inference in GPs is highly intractable and one has to consider the trade-off between computational cost, accuracy and robustness of uncertainty intervals.
Most interesting real-world applications of GPs entail hand-crafted kernels involving many hyperparameters where there risk of overfitting is not only higher but also hard to detect.
A more robust solution is to integrate over the hyperparameters and compute predictive intervals that reflect these uncertainties.
An interesting question is whether conducting inference over hierarchies in GPs increases expressivity and representational power by accounting for a more diverse range of models consistent with the data.
More specifically, how does it compare to the expressivity of deep GPs (Damianou and Lawrence, 2013) with point estimate hyperparameters.
Further, these general approximation schemes can be considered in conjunction with different incarnations of GP models where transformations are used to warp the observation space yielding warped GPs (Snelson et al., 2004) or warp the input space either using parametric transformations like neural nets yielding deep kernel learning (Wilson et al., 2016) or non-parametric ones yielding deep GPs (Damianou and Lawrence, 2013 6.
Appendix

assistant: text: Analysis of Bayesian Hyperparameter Inference in Gaussian Process Regression