融合元素属性与晶体结构,提升材料性能预测精度
Material Property Prediction with Element Attribute Knowledge Graphs and Multimodal Representation Learning
- 构建元素属性知识图谱并嵌入特征
- 在材料项目数据集上带隙预测表现领先
- 适合材料科学与多模态学习研究者
机器学习已成为预测晶体材料性能的关键工具。然而,现有方法主要通过构建晶体结构的多边图来表示材料信息,常忽视元素的化学与物理属性(如原子半径、电负性、熔点、电离能)对材料性能的重要影响。为此,我们首先构建了元素属性知识图谱,并利用嵌入模型编码其中的元素特征。进一步提出多模态融合框架ESNet,将元素属性特征与晶体结构特征结合,生成联合多模态表示。该方法从微观结构组成和化学特性两方面全面建模,显著提升预测能力。在Materials Project基准数据集上的实验表明,该模型在带隙预测任务中达到领先水平,在生成能预测任务中表现与现有基准相当。
原文摘要 · Abstract (English)
Machine learning has become a crucial tool for predicting the properties of crystalline materials. However, existing methods primarily represent material information by constructing multi-edge graphs of crystal structures, often overlooking the chemical and physical properties of elements (such as atomic radius, electronegativity, melting point, and ionization energy), which have a significant impact on material performance. To address this limitation, we first constructed an element property knowledge graph and utilized an embedding model to encode the element attributes within the knowledge graph. Furthermore, we propose a multimodal fusion framework, ESNet, which integrates element property features with crystal structure features to generate joint multimodal representations. This provides a more comprehensive perspective for predicting the performance of crystalline materials, enabling the model to consider both microstructural composition and chemical characteristics of the materials. We conducted experiments on the Materials Project benchmark dataset, which showed leading performance in the bandgap prediction task and achieved results on a par with existing benchmarks in the formation energy prediction task.
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