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<p>Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary conditions and multiscale interactions inherent to crystalline structures. In this paper, we introduce PRISM, a graph neural network framework that explicitly integrates multiscale representations and periodic feature encoding by employing a set of expert modules, each specialised in encoding distinct structural and chemical aspects of periodic systems. Extensive experiments across crystal structure-based benchmarks demonstrate that PRISM improves state-of-the-art predictive accuracy, significantly enhancing crystal property prediction. The project page can be found at: <a href="https://imatge-upc.github.io/PRISM/">https://imatge-upc.github.io/PRISM/</a>.</p>

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PRISM: periodic representation with multiscale and similarity graph modelling for enhanced crystal structure property prediction

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月8日

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  • Àlex Solé,
  • Albert Mosella-Montoro,
  • Joan Cardona,
  • Daniel Aravena,
  • Silvia Gómez-Coca,
  • Eliseo Ruiz,
  • Javier Ruiz-Hidalgo

摘要

Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary conditions and multiscale interactions inherent to crystalline structures. In this paper, we introduce PRISM, a graph neural network framework that explicitly integrates multiscale representations and periodic feature encoding by employing a set of expert modules, each specialised in encoding distinct structural and chemical aspects of periodic systems. Extensive experiments across crystal structure-based benchmarks demonstrate that PRISM improves state-of-the-art predictive accuracy, significantly enhancing crystal property prediction. The project page can be found at: https://imatge-upc.github.io/PRISM/.