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Guided patchwork kriging to develop highly transferable thermal conductivity prediction models

Juneja, R and Singh, AK (2020) Guided patchwork kriging to develop highly transferable thermal conductivity prediction models. In: JPhys Materials, 3 (2).

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Official URL: https://doi.org/10.1088/2515-7639/ab78f2


The machine learning models developed on a dataset comprising particular class of materials show poor transferability across different classes. The problem can be partially solved by increasing the variability in the dataset at the cost of prediction accuracy. To develop a model on a highly variable database, we propose a localized regression based patchwork kriging approach for capturing most of the complex details in the data. In this approach, the data is partitioned into smaller regions with shared patches of few datapoints across the neighboring boundaries. Local regression functions are developed in each partition with a constrain to give similar performance at the boundary. Out of 17 different properties tried for partitioning the data, the decomposition with respect to target output κl gave local models with unprecedented accuracies. The partitioning with respect to κl, however, requires its estimate for any unknown compound beforehand. To address this, we developed a global model for the entire database. The global model accurately predicts the order of magnitude of κl for the compounds in the dataset and hence, directs them towards a particular partition for more accurate prediction. We define this stepwise approach as guided patchwork kriging, which can be applied to develop highly accurate transferable prediction models. © 2020 The Author(s). Published by IOP Publishing Ltd.

Item Type: Journal Article
Publication: JPhys Materials
Publisher: IOP Publishing Ltd
Additional Information: The copyright for this article belongs to the Authors.
Keywords: Forecasting; Interpolation, Accurate prediction; Kriging approach; Local regression; Localized regression; Machine learning models; Prediction accuracy; Prediction model; Stepwise approach, Predictive analytics
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 24 Jan 2023 05:08
Last Modified: 24 Jan 2023 05:08
URI: https://eprints.iisc.ac.in/id/eprint/79378

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