Leveraging multi-task learning regressor chains for small and sparse tabular data in materials design

Research output: Contribution to journalResearch articleContributedpeer-review

Abstract

Machine learning has become increasingly important in materials design, yet traditional single-task learning (STL) models fail to fully exploit the potential of available data in scenarios involving multiple targets and incomplete datasets. While STL models overlook the inherent correlations between target properties, this study showcases how multi-task learning (MTL) effectively leverages these correlations. Therefore, the performance of MTL methods compared to STL is evaluated across five datasets, covering twelve prediction tasks and incorporating different types and levels of data sparsity. Our findings reveal that MTL significantly outperforms STL, particularly in sparse data scenarios, with up to 15% prediction improvements across all tasks. Moreover, MTL methods utilizing regressor chains with automated machine learning tools achieve superior performance compared to those based on neural networks, with minimal training effort required. This work advances data efficiency in data-driven materials design, establishing MTL as a potent tool for simultaneous learning and predicting multiple material properties.

Details

Original languageEnglish
Article number015045
Number of pages18
JournalMachine learning: science and technology
Volume6 (2025)
Issue number1
Early online date20 Feb 2025
Publication statusPublished - Mar 2025
Peer-reviewedYes

External IDs

ORCID /0000-0001-7540-4235/work/178928749
unpaywall 10.1088/2632-2153/adae53
Mendeley 306bb017-a7c0-3478-b941-1b252b1e1bce
Scopus 85218640429

Keywords

Research priority areas of TU Dresden

DFG Classification of Subject Areas according to Review Boards

Subject groups, research areas, subject areas according to Destatis

Keywords

  • Usable AI, Materials Engineering, Machine learning for materials, AutoML, Multi-task learning