Why progress in multi-objective materials design via machine learning depends on integrated data infrastructure

Machine learning is transforming materials discovery, yet its impact on multi-objective optimisation remains constrained by the structure and quality of input data. Despite the growing use of advanced predictive models, most studies rely on single-property datasets developed for specific purposes and not designed for cross-domain integration. Fragmented descriptors, inconsistent metadata, and missing values prevent models from learning relationships across properties and material classes, limiting effective optimisation. This perspective focuses on data-driven materials informatics (with an emphasis on metal alloys) and contends that progress in multi-objective materials design relies on integrated, reliable data infrastructures that enable cross-domain learning and support practical optimisation. We demonstrate this by unifying fragmented mechanical and corrosion databases into a single resource for multi-objective design of multi-principal element alloys. Machine learning promises accelerated materials discovery, but fragmented and inconsistent datasets continue to limit effective multi-objective optimisation across materials systems. In this Perspective, the authors argue that integrated data infrastructures are essential for cross-domain learning and demonstrate this by unifying mechanical and corrosion databases to enable the multi-objective design of multi-principal element alloys.

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Publication Details

Journal
Communications Materials
Published
2026-11-11
DOI
https://doi.org/10.1038/s43246-026-01426-0
Primary Topic
Machine Learning in Materials Science
Type
article
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article

Why progress in multi-objective materials design via machine learning depends on integrated data infrastructure

N. Birbilis, W. T. Nash, R. Vasa, M. Ghorbani et al.
Communications Materials
Machine Learning in Materials Science
article

Why progress in multi-objective materials design via machine learning depends on integrated data infrastructure

N. Birbilis, W. T. Nash, R. Vasa, M. Ghorbani, S. A. Tawfik
article en

Abstract

Machine learning is transforming materials discovery, yet its impact on multi-objective optimisation remains constrained by the structure and quality of input data. Despite the growing use of advanced predictive models, most studies rely on single-property datasets developed for specific purposes and not designed for cross-domain integration. Fragmented descriptors, inconsistent metadata, and missing values prevent models from learning relationships across properties and material classes, limiting effective optimisation. This perspective focuses on data-driven materials informatics (with an emphasis on metal alloys) and contends that progress in multi-objective materials design relies on integrated, reliable data infrastructures that enable cross-domain learning and support practical optimisation. We demonstrate this by unifying fragmented mechanical and corrosion databases into a single resource for multi-objective design of multi-principal element alloys. Machine learning promises accelerated materials discovery, but fragmented and inconsistent datasets continue to limit effective multi-objective optimisation across materials systems. In this Perspective, the authors argue that integrated data infrastructures are essential for cross-domain learning and demonstrate this by unifying mechanical and corrosion databases to enable the multi-objective design of multi-principal element alloys.

Communications MaterialsVol. 7(1)
Deakin University (AU)
Machine Learning in Materials Science
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