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Auto-MatRegressor liberating machine learning alchemists
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AI
DOI：10.1016/j.scib.2023.05.017.png)
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Abstract
En 中文
Machine learning (ML) is widely used to uncover structure-property relationships of materials due to its ability to quickly find potential data patterns and make accurate predictions. However, like alchemists, materials scientists are plagued by time-consuming and labor-intensive experiments to build highaccuracy ML models. Here, we propose an automatic modeling method based on meta-learning for materials property prediction named Auto-MatRegressor, which automates algorithm selection and hyperparameter optimization by learning from previous modeling experience, i.e., meta-data on historical datasets. The meta-data used in this work consists of 27 meta-features that characterize the datasets and the prediction performances of 18 algorithms commonly used in materials science. To recommend optimal algorithms, a collaborative meta-learning method embedded with domain knowledge quantified by a materials categories tree is designed. Experiments on 60 datasets show that compared with the traditional modeling method from scratch, Auto-MatRegressor automatically selects appropriate algorithms at lower computational cost, which accelerates constructing ML models with good prediction accuracy. Auto-MatRegressor supports dynamic expansion of meta-data with the increase of the number of materials datasets and other required algorithms and can be applied to any ML materials discovery and design task.& COPY; 2023 Science China Press. Published by Elsevier B.V. and Science China Press. All rights reserved.
Keywords:
Materials property prediction
Machine learning
Automatic modeling
Meta -learning
Journal
IF:
21.1
Papers:
5.0K
Citations:
2.2W