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New neural networks improve AI's reliability in materials science

Researchers have developed uncertainty-aware neural networks to improve the reliability of machine learning models in materials science, specifically for predicting magnetic properties. The study benchmarks various ML models for their uncertainty estimation capabilities and applies these techniques to predict coercivity using graph neural networks. This work demonstrates that quantifying uncertainty enhances the trustworthiness of predictions and is transferable across different modeling tasks. AI

IMPACT Enhances trustworthiness of AI predictions in materials discovery, potentially accelerating the development of new magnetic materials.

RANK_REASON The cluster contains a research paper detailing new methods for uncertainty quantification in machine learning models applied to materials science.

Read on arXiv cs.LG →

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COVERAGE [2]

  1. arXiv cs.LG TIER_1 English(EN) · Clemens Wager, Heisam Moustafa, Alexander Kovacs, Qais Ali, Harald Oezelt, Hayate Yamano, Masao Yano, Noritsugu Sakuma, Hyuga Hosoi, Akihito Kinoshita, Tetsuya Shoji, Akira Kato, Thomas Schrefl ·

    Modelling magnetic material properties with uncertainty-aware neural networks

    arXiv:2606.11870v1 Announce Type: cross Abstract: Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distrib…

  2. arXiv cs.LG TIER_1 English(EN) · Thomas Schrefl ·

    Modelling magnetic material properties with uncertainty-aware neural networks

    Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distribution prediction introduce substantial uncertainty…