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Uncertainty-Aware Neural Multivariate Geostatistics

Yeseul Jeon, Aaron Scheffler, Rajarshi Guhaniyogi

TL;DR

Deep Neural Coregionalization is proposed, a scalable framework for uncertainty-aware multivariate geostatistics that captures spatially varying cross-variable interactions, produces interpretable maps of multivariate outcomes, and scales uncertainty quantification to large datasets with orders-of-magnitude reductions in runtime.

Abstract

We propose Deep Neural Coregionalization, a scalable framework for uncertainty-aware multivariate geostatistics. DNC models multivariate spatial effects through spatially varying latent factors and loadings, assigning deep Gaussian process (DGP) priors to both the factors and the entries of the loading matrix. This joint construction learns shared latent spatial structure together with response-specific, location-dependent mixing weights, enabling flexible nonlinear and space-dependent associations within and across variables. A key contribution is a variational formulation that makes the DGP to deep neural network (DNN) correspondence explicit: maximizing the DGP evidence lower bound (ELBO) is equivalent to training DNNs with weight decay and Monte Carlo (MC) dropout. This yields fast mini-batch stochastic optimization without Markov Chain Monte Carlo (MCMC), while providing principled uncertainty quantification through MC-dropout forward passes as approximate posterior draws, producing calibrated credible surfaces for prediction and spatial effect estimation. Across simulations, DNC is competitive with existing spatial factor models, particularly under strong nonstationarity and complex cross-dependence, while delivering substantial computational gains. In a multivariate environmental case study, DNC captures spatially varying cross-variable interactions, produces interpretable maps of multivariate outcomes, and scales uncertainty quantification to large datasets with orders-of-magnitude reductions in runtime.

Uncertainty-Aware Neural Multivariate Geostatistics

TL;DR

Deep Neural Coregionalization is proposed, a scalable framework for uncertainty-aware multivariate geostatistics that captures spatially varying cross-variable interactions, produces interpretable maps of multivariate outcomes, and scales uncertainty quantification to large datasets with orders-of-magnitude reductions in runtime.

Abstract

We propose Deep Neural Coregionalization, a scalable framework for uncertainty-aware multivariate geostatistics. DNC models multivariate spatial effects through spatially varying latent factors and loadings, assigning deep Gaussian process (DGP) priors to both the factors and the entries of the loading matrix. This joint construction learns shared latent spatial structure together with response-specific, location-dependent mixing weights, enabling flexible nonlinear and space-dependent associations within and across variables. A key contribution is a variational formulation that makes the DGP to deep neural network (DNN) correspondence explicit: maximizing the DGP evidence lower bound (ELBO) is equivalent to training DNNs with weight decay and Monte Carlo (MC) dropout. This yields fast mini-batch stochastic optimization without Markov Chain Monte Carlo (MCMC), while providing principled uncertainty quantification through MC-dropout forward passes as approximate posterior draws, producing calibrated credible surfaces for prediction and spatial effect estimation. Across simulations, DNC is competitive with existing spatial factor models, particularly under strong nonstationarity and complex cross-dependence, while delivering substantial computational gains. In a multivariate environmental case study, DNC captures spatially varying cross-variable interactions, produces interpretable maps of multivariate outcomes, and scales uncertainty quantification to large datasets with orders-of-magnitude reductions in runtime.
Paper Structure (17 sections, 2 theorems, 24 equations, 9 figures, 3 tables, 1 algorithm)

This paper contains 17 sections, 2 theorems, 24 equations, 9 figures, 3 tables, 1 algorithm.

Key Result

Lemma 3.1

Assume that $K_{l}^{(h)}$, $K_l^{(\psi)}$ are both large and $\delta\approx 0$. Then

Figures (9)

  • Figure 1: Illustration for the dual view of the proposed framework using deep neural networks (DNNs).
  • Figure 2: Illustration of the MC dropout procedure as an approximation to variational Bayesian inference. Each forward pass samples a random dropout mask, generating stochastic realizations of network weights. This process corresponds to drawing samples from the variational posterior distribution, enabling approximate posterior inference and uncertainty quantification without explicitly parameterizing.
  • Figure 3: Spatial predictive surfaces for the two outcomes under the proposed DNC model for data simulated under Section \ref{['sec: sim1']}. Top row displays true surface, predicted surface, upper and lower ends of 95% predictive intervals for $y_1( {\boldsymbol s} )$; bottom row shows the same for $y_2( {\boldsymbol s} )$. The plot shows the point estimates capturing the spatial variability across the domain with 95% predictive intervals tightly around the truth.
  • Figure 4: Spatial patterns of the location-specific cross-correlation $\mathrm{Corr}(y_1( {\boldsymbol s} ), y_2( {\boldsymbol s} ))$ from one representative simulation dataset for the simulation design in Section \ref{['sec: sim1']}. The left panel shows the true cross-correlation surface, while the right panel presents the corresponding posterior predictive estimate obtained from the proposed DNC model.
  • Figure 5: Spatial predictive surfaces for the two outcomes under the proposed DNC model for data simulated under Section \ref{['sec: sim2']}. Top row displays true surface, predicted surface, upper and lower ends of 95% predictive intervals for $y_1( {\boldsymbol s} )$; bottom row shows the same for $y_2( {\boldsymbol s} )$. The plot shows the point estimates capturing the spatial variability across the domain with 95% predictive intervals tightly around the truth.
  • ...and 4 more figures

Theorems & Definitions (2)

  • Lemma 3.1
  • Lemma 3.2