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A statistical emulator can be used as a surrogate of complex physics-based calculations to drastically reduce the computational cost. Its successful implementation hinges on an accurate representation of the nonlinear response surface with a high-dimensional input space. Conventional “space-filling” designs, including random sampling and Latin hypercube sampling, become inefficient as the dimensionality of the input variables increases, and the predictive accuracy of the emulator can degrade substantially for a test input distant from the training input set. To address this fundamental challenge, we develop a reliable emulator for predicting complex functionals by active learning with error control (ALEC). The algorithm is applicable to infinite-dimensional mapping with high-fidelity predictions and a controlled predictive error. The computational efficiency has been demonstrated by emulating the classical density functional theory (cDFT) calculations, a statistical-mechanical method widely used in modeling the equilibrium properties of complex molecular systems. We show that ALEC is much more accurate than conventional emulators based on the Gaussian processes with “space-filling” designs and alternative active learning methods. In addition, it is computationally more efficient than direct cDFT calculations. ALEC can be a reliable building block for emulating expensive functionals owing to its minimal computational cost, controllable predictive error, and fully automatic features.
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Composite grid designs for adaptive computer experiments with fast inference
Summary Experiments are often used to produce emulators of deterministic computer code. This article introduces composite grid experimental designs and a sequential method for building the designs for accurate emulation. Computational methods are developed that enable fast and exact Gaussian process inference even with large sample sizes. We demonstrate that the proposed approach can produce emulators that are orders of magnitude more accurate than current approximations at a comparable computational cost.
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- Award ID(s):
- 1953111
- PAR ID:
- 10280207
- Date Published:
- Journal Name:
- Biometrika
- ISSN:
- 0006-3444
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1093/biomet/asaa084
