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Comparing forward and inverse design paradigms: A case study on refractory high-entropy alloys

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Abstract

The rapid design of advanced materials is a topic of great scientific interest. The conventional “forward” paradigm of materials design involves evaluating multiple candidates to determine the best candidate that matches the target properties. However, recent advances in the field of deep learning have given rise to the possibility of an “inverse” design paradigm for advanced materials, wherein a model provided with the target properties is able to find the best candidate. Being a relatively new concept, there remains a need to systematically evaluate how these two paradigms perform in practical applications. Therefore, the objective of this study is to directly, quantitatively compare the forward and inverse design modeling paradigms. We do so by considering two case studies of refractory high-entropy alloy design with different objectives and constraints and comparing the inverse design method to other forward schemes like localized forward search, high-throughput screening, and multi-objective optimization.

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Data availability

A static snapshot of the code and data used to generate the results in this work are publicly available on https://doi.org/10.5281/zenodo.8061193 [30].

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Acknowledgments

The present work is based upon work supported by the Department of Energy/Advanced Research Projects Agency—Energy (ARPA-E) under award No DE-AR0001435. The authors would also like to thank John Shimanek, Christopher DeSalle, and Douglas Wolfe for helpful discussions.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Pennsylvania State University, University Park, State College, PA, 16802, USA

    Arindam Debnath, Lavanya Raman, Wenjie Li, Adam M. Krajewski, Marcia Ahn, Shuang Lin, Shunli Shang, Allison M. Beese, Zi-Kui Liu & Wesley F. Reinhart

  2. Institute for Computational and Data Sciences, Pennsylvania State University, University Park, State College, PA, 16802, USA

    Wesley F. Reinhart

  3. Department of Mechanical Engineering, Pennsylvania State University, University Park, State College, PA, 16802, USA

    Allison M. Beese

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  1. Arindam Debnath
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  2. Lavanya Raman
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  9. Zi-Kui Liu
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  10. Wesley F. Reinhart
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Correspondence to Wesley F. Reinhart.

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Debnath, A., Raman, L., Li, W. et al. Comparing forward and inverse design paradigms: A case study on refractory high-entropy alloys. Journal of Materials Research 38, 4107–4117 (2023). https://doi.org/10.1557/s43578-023-01122-6

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