Accelerating the Search for High-Performance, Novel Materials with Active Learning - An Example: Thermal Insulators

ORAL

Abstract

Active-learning frameworks have the potential to greatly accelerate the search for new materials. By balancing exploitation and exploration, these approaches can efficiently search through materials space and find the regions that are most likely to contain promising candidate materials [1]. Here we present an active learning framework, that uses an ensemble of expressions found by the sure-independence screening and sparsifying operator (SISSO) approach [2,3], and we domnstrate it for the example of discovering new thermal insulators. We statistically process the predictions of independent SISSO models to automatically select the most promising material candidates and then calculate their thermal conductivity, κL, using the ab initio Green Kubo method [4]. Using this approach we are able to find multiple new thermal insulators and gain insights into what is driving down their κL.

[1] A. G. Kusne et al. Nat. Comm. 11, 5966 (2020)

[2] R. Ouyang et al. Phys. Rev. Mater. 2, 083802 (2018)

[3] T. A. R. Purcell et al. J. Open Source. Softw. 7, 3960 (2022)

[4] F. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno submitted

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Presenters

  • Thomas A Purcell

    • The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany
    • The NOMAD Laboratory at the FHI of the MPG and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Authors

  • Thomas A Purcell

    • The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany
    • The NOMAD Laboratory at the FHI of the MPG and IRIS-Adlershof of the Humboldt-Universität zu Berlin

  • Matthias Scheffler

    • The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG
    • The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

  • Christian Carbogno

    • The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany
    • Fritz Haber Institute of the Max Planck Society
    • The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

  • Luca M Ghiringhelli

    • 1. The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany 2. Physics Department and IRIS-Adlershof of HU, Berlin, Germany
    • Physics Department and IRIS-Adlershof of HU, Berlin, Germany and The NOMAD Laboratory at the FHI-MPG and HU, Berlin, Germany
    • NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität (HU) zu Berlin; Physics Department and IRIS-Adlershof of HU zu Berlin