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Graph Neural Network explanations lack canonicality due to input symmetries

一篇新研究论文探讨了解释图神经网络(GNN)中的一个根本性问题,特别是它们的解释如何因输入对称性而变得非规范化。研究强调,基于梯度的GNN解释器会为化学等价的原子分配相同的归因分数,但最终报告的解释,例如top-k边,可以根据数组排序任意偏向其中一个。这种任意性是一种结构性障碍,对于像Mutagenicity这样存在常见对称性的数据集尤其成问题。 AI

影响 突出了图神经网络可解释性中的一个根本性局限,可能影响其在分子分析解释中的信任度和可靠性。

排序理由 关于图神经网络的学术论文。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 1 个来源。 我们如何撰写摘要 →

Graph Neural Network explanations lack canonicality due to input symmetries

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关于图神经网络的学术论文。[lever_c_demoted from research: ic=1 ai=1.0]
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报道来源 [1]

  1. arXiv cs.LG TIER_1 English(EN) · Xin Xu, Siru Tao, Kaizhen Tan ·

    图神经网络的 Top-k 解释中的自同构诱导的非典型性

    arXiv:2607.26344v1 Announce Type: new Abstract: A gradient-based GNN explainer given a molecule with two chemically equivalent nitro groups assigns them attribution scores that are equal to the last bit. It cannot do otherwise: message passing is exactly permutation equivariant, …