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Register a new userActive emulation of computer codes with Gaussian processes -- Application to remote sensing
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Many fields of science and engineering rely on running simulations with complex and computationally expensive models to understand the involved processes in the system of interest. Nevertheless, the high cost involved hamper reliable and exhaustive simulations. Very often such codes incorporate heuristics that ironically make them less tractable and transparent. This paper introduces an active learning methodology for adaptively constructing surrogate models, i.e. emulators, of such costly computer codes in a multi-output setting. The proposed technique is sequential and adaptive, and is based on the optimization of a suitable acquisition function. It aims to achieve accurate approximations, model tractability, as well as compact and expressive simulated datasets. In order to achieve this, the proposed Active Multi-Output Gaussian Process Emulator (AMOGAPE) combines the predictive capacity of Gaussian Processes (GPs) with the design of an acquisition function that favors sampling in low density and fluctuating regions of the approximation functions. Comparing different acquisition functions, we illustrate the promising performance of the method for the construction of emulators with toy examples, as well as for a widely used remote sensing transfer code.
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Earth observation from satellite sensory data poses challenging problems, where machine learning is currently a key player. In recent years, Gaussian Process (GP) regression has excelled in biophysical parameter estimation tasks from airborne and satellite observations. GP regression is based on solid Bayesian statistics and generally yields efficient and accurate parameter estimates. However, GPs are typically used for inverse modeling based on concurrent observations and in situ measurements only. Very often a forward model encoding the well-understood physical relations between the state vector and the radiance observations is available though and could be useful to improve predictions and understanding. In this work, we review three GP models that respect and learn the physics of the underlying processes in the context of both forward and inverse modeling. After reviewing the traditional application of GPs for parameter retrieval, we introduce a Joint GP (JGP) model that combines in situ measurements and simulated data in a single GP model. Then, we present a latent force model (LFM) for GP modeling that encodes ordinary differential equations to blend data-driven modeling and physical constraints of the system governing equations. The LFM performs multi-output regression, adapts to the signal characteristics, is able to cope with missing data in the time series, and provides explicit latent functions that allow system analysis and evaluation. Finally, we present an Automatic Gaussian Process Emulator (AGAPE) that approximates the forward physical model using concepts from Bayesian optimization and at the same time builds an optimally compact look-up-table for inversion. We give empirical evidence of the performance of these models through illustrative examples of vegetation monitoring and atmospheric modeling.
We present a novel Graphical Multi-fidelity Gaussian Process (GMGP) model that uses a directed acyclic graph to model dependencies between multi-fidelity simulation codes. The proposed model is an extension of the Kennedy-OHagan model for problems where different codes cannot be ranked in a sequence from lowest to highest fidelity.
Refining low-resolution (LR) spatial fields with high-resolution (HR) information is challenging as the diversity of spatial datasets often prevents direct matching of observations. Yet, when LR samples are modeled as aggregate conditional means of HR samples with respect to a mediating variable that is globally observed, the recovery of the underlying fine-grained field can be framed as taking an inverse of the conditional expectation, namely a deconditioning problem. In this work, we introduce conditional mean processes (CMP), a new class of Gaussian Processes describing conditional means. By treating CMPs as inter-domain features of the underlying field, a posterior for the latent field can be established as a solution to the deconditioning problem. Furthermore, we show that this solution can be viewed as a two-staged vector-valued kernel ridge regressor and show that it has a minimax optimal convergence rate under mild assumptions. Lastly, we demonstrate its proficiency in a synthetic and a real-world atmospheric field downscaling problem, showing substantial improvements over existing methods.
Many methods have been proposed to quantify the predictive uncertainty associated with the outputs of deep neural networks. Among them, ensemble methods often lead to state-of-the-art results, though they require modifications to the training procedures and are computationally costly for both training and inference. In this paper, we propose a new single-model based approach. The main idea is inspired by the observation that we can simulate an ensemble of models by drawing from a Gaussian distribution, with a form similar to those from the asymptotic normality theory, infinitesimal Jackknife, Laplacian approximation to Bayesian neural networks, and trajectories in stochastic gradient descents. However, instead of using each model in the ensemble to predict and then aggregating their predictions, we integrate the Gaussian distribution and the softmax outputs of the neural networks. We use a mean-field approximation formula to compute this analytically intractable integral. The proposed approach has several appealing properties: it functions as an ensemble without requiring multiple models, and it enables closed-form approximate inference using only the first and second moments of the Gaussian. Empirically, the proposed approach performs competitively when compared to state-of-the-art methods, including deep ensembles, temperature scaling, dropout and Bayesian NNs, on standard uncertainty estimation tasks. It also outperforms many methods on out-of-distribution detection.
We consider the problem of optimizing a vector-valued objective function $boldsymbol{f}$ sampled from a Gaussian Process (GP) whose index set is a well-behaved, compact metric space $({cal X},d)$ of designs. We assume that $boldsymbol{f}$ is not known beforehand and that evaluating $boldsymbol{f}$ at design $x$ results in a noisy observation of $boldsymbol{f}(x)$. Since identifying the Pareto optimal designs via exhaustive search is infeasible when the cardinality of ${cal X}$ is large, we propose an algorithm, called Adaptive $boldsymbol{epsilon}$-PAL, that exploits the smoothness of the GP-sampled function and the structure of $({cal X},d)$ to learn fast. In essence, Adaptive $boldsymbol{epsilon}$-PAL employs a tree-based adaptive discretization technique to identify an $boldsymbol{epsilon}$-accurate Pareto set of designs in as few evaluations as possible. We provide both information-type and metric dimension-type bounds on the sample complexity of $boldsymbol{epsilon}$-accurate Pareto set identification. We also experimentally show that our algorithm outperforms other Pareto set identification methods on several benchmark datasets.
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