arXiv:2512.17762cs.LG2025-12中稿 · ICLR被引 8

构建新基准ECHO,测试图神经网络长程传播能力。

Can You Hear Me Now? A Benchmark for Long-Range Graph Propagation

  • 设计三类合成任务+两类真实分子数据,专测长程信息传递
  • 现有GNN在长程任务中表现显著不足,暴露核心局限性
  • 适合研究图神经网络或AI for Science的学者参考

有效捕捉长程交互仍是图神经网络(GNN)研究中的基础性难题,对科学多个领域应用至关重要。为此,我们提出ECHO(Evaluating Communication over long HOps)基准,专门评估GNN处理极长程图传播的能力。ECHO包含三个合成图任务:单源最短路径、节点离心率和图直径,均基于结构复杂、存在显著信息瓶颈的拓扑设计。此外还包含两个真实世界数据集:ECHO-Charge用于预测原子部分电荷,ECHO-Energy用于预测分子总能量,参考计算均基于密度泛函理论(DFT)。这两项任务均依赖于复杂长程分子相互作用。对主流GNN架构的广泛测试揭示了明显的性能差距,凸显真正长程传播的难度,并指出了可克服固有局限性的设计方向。ECHO因此成为评估长程信息传播的新标准,也展示了其在人工智能+科学中的必要性。

原文摘要 · Abstract (English)

Effectively capturing long-range interactions remains a fundamental yet unresolved challenge in graph neural network (GNN) research, critical for applications across diverse fields of science. To systematically address this, we introduce ECHO (Evaluating Communication over long HOps), a novel benchmark specifically designed to rigorously assess the capabilities of GNNs in handling very long-range graph propagation. ECHO includes three synthetic graph tasks, namely single-source shortest paths, node eccentricity, and graph diameter, each constructed over diverse and structurally challenging topologies intentionally designed to introduce significant information bottlenecks. ECHO also includes two real-world datasets, ECHO-Charge and ECHO-Energy, which define chemically grounded benchmarks for predicting atomic partial charges and molecular total energies, respectively, with reference computations obtained at the density functional theory (DFT) level. Both tasks inherently depend on capturing complex long-range molecular interactions. Our extensive benchmarking of popular GNN architectures reveals clear performance gaps, emphasizing the difficulty of true long-range propagation and highlighting design choices capable of overcoming inherent limitations. ECHO thereby sets a new standard for evaluating long-range information propagation, also providing a compelling example for its need in AI for science.

图神经网络长程传播基准测试AI for Science

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