Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials

Paper: arxiv.org/abs/2605.08988  | 

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Abstract

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Motivation

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Background

Machine Learning Interatomic Potentials

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Compositional Generalisation

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Method

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Results

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Key Takeaways

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BibTeX

@misc{nourollah2026benchmarkingcompositionalgeneralisationmachine,
      title={Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials}, 
      author={Amir Masoud Nourollah and Irtaza Khalid and Stefano Leoni and Steven Schockaert},
      year={2026},
      eprint={2605.08988},
      archivePrefix={arXiv},
      primaryClass={cs.LG},
      url={https://arxiv.org/abs/2605.08988}, 
}