arXiv:2508.15392cs.LGcs.CL2025-08被引 1

首个催化材料异构文本图基准,助力模型公平对比与算法优化

CITE: A Comprehensive Benchmark for Heterogeneous Text-Attributed Graphs on Catalytic Materials

  • 构建包含43.8万节点、120万边的异构文本图数据集
  • 首次在催化材料领域实现多类模型统一评估与对比
  • 适合材料科学与图神经网络交叉研究者参考

文本属性图(TAGs)广泛存在于现实系统中,每个节点均带有独立的文本特征。许多场景下这类图具有内在异构性,包含多种节点类型和多样边类型。尽管此类异构文本图普遍存在,但缺乏大规模基准数据集,已成为制约其表示学习方法发展与公平比较的关键瓶颈。本文提出CITE——催化信息文本实体图,首个且规模最大的催化材料异构文本属性图基准。CITE包含超过438,000个节点和1,200,000条边,涵盖四种关系类型。我们建立了标准化评估流程,并在节点分类任务上进行了广泛基准测试,同时对CITE的异构性和文本特性开展消融实验。对比四类学习范式:同构图模型、异构图模型、以大语言模型(LLM)为中心的模型,以及LLM+图联合模型。总体而言,本工作提供:(i) CITE数据集的全面介绍,(ii) 标准化评估协议,(iii) 多种建模范式的基线与消融实验。

原文摘要 · Abstract (English)

Text-attributed graphs(TAGs) are pervasive in real-world systems,where each node carries its own textual features. In many cases these graphs are inherently heterogeneous, containing multiple node types and diverse edge types. Despite the ubiquity of such heterogeneous TAGs, there remains a lack of large-scale benchmark datasets. This shortage has become a critical bottleneck, hindering the development and fair comparison of representation learning methods on heterogeneous text-attributed graphs. In this paper, we introduce CITE - Catalytic Information Textual Entities Graph, the first and largest heterogeneous text-attributed citation graph benchmark for catalytic materials. CITE comprises over 438K nodes and 1.2M edges, spanning four relation types. In addition, we establish standardized evaluation procedures and conduct extensive benchmarking on the node classification task, as well as ablation experiments on the heterogeneous and textual properties of CITE. We compare four classes of learning paradigms, including homogeneous graph models, heterogeneous graph models, LLM(Large Language Model)-centric models, and LLM+Graph models. In a nutshell, we provide (i) an overview of the CITE dataset, (ii) standardized evaluation protocols, and (iii) baseline and ablation experiments across diverse modeling paradigms.

图神经网络材料科学文本图基准测试

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