arXiv:2605.15511cs.LG2026-05

首个针对生物组学数据低样本高节点特性的图神经网络评测框架

OgBench: A Framework for Evaluating Graph Neural Networks on Omics Data

论文配图:OgBench: A Framework for Evaluating Graph Neural Networks on Omics Data
图 1 · 摘自论文原文
  • 构建了从原始组学数据到多样化图结构的标准化流水线
  • 发现主流GNN在组学数据上常不如简单MLP和传统方法
  • 适合关注生物图学习、模型可解释性与新架构设计的研究者

图神经网络(GNN)已成为归纳式图级别学习的主流框架,但现有基准大多聚焦于样本数远大于节点数($n \gg p$)的情形。而生物组学领域恰恰处于相反的 $n \ll p$ 场景:单个样本中包含大量基因、转录本或蛋白节点,但患者样本数量极少。这引发关键问题:在低样本、高节点的组学设置下,GNN表现如何?本文提出 \\texttt{OgBench}(Omics-Graph Bench),首个面向此类场景的图级别预测基准平台。提供从原始组学数据到多种结构特性图的端到端模块化基础设施。对经典GNN、专为大规模图设计的GNN、MLP及机器学习基线进行系统评估,建立参考性能。结果表明,广泛使用的GNN往往不优于简单的MLP和传统基线。这一发现挑战了‘图结构天然带来价值’的普遍假设,促使对当前学习范式的批判性反思。通过揭示这些局限,OgBench为社区开发并验证专为生物图设计的新架构提供了开源生态支持。代码已公开于 https://github.com/geometric-intelligence/ogbench。

原文摘要 · Abstract (English)

Graph Neural Networks (GNNs) have become the dominant framework for inductive graph-level learning. Yet most benchmarks focus on the regime $n \gg p$, where the number of graphs $n$ greatly exceeds the number of nodes per graph $p$. This overlooks biological domains such as omics, which operate in the opposite $n \ll p$ regime, characterized by large graphs of genes, transcripts, or proteins across few patient samples. This raises the question: \textit{how do GNNs perform in this low-sample, high-node omics setting?} We introduce \texttt{OgBench} (Omics-Graph Bench), the first benchmarking platform for graph-level prediction in the $n \ll p$ regime characteristic of omics data. We provide a standardized, end-to-end modular infrastructure from raw omics data to families of featured graphs with varied structural properties. We benchmark classical GNNs, as well as GNNs designed for large graphs and omics applications, alongside MLPs and machine learning baselines to establish reference performances. Our results show that widely used GNNs often do not outperform simple MLPs and classical baselines. These findings challenge the prevailing assumption that graph structure inherently adds value in this domain, fostering a critical reassessment of current learning paradigms. Ultimately, by exposing these limitations, OgBench provides the open-source ecosystem necessary for the community to develop and validate novel architectures explicitly tailored for biological graphs. The code is available at https://github.com/geometric-intelligence/ogbench.

图神经网络组学分析基准评测生物信息学

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