arXiv:2511.12770cs.LGcs.CE2025-11被引 3

让分子语言模型能精准修改知识,不破坏原有信息。

MolEdit: Knowledge Editing for Multimodal Molecule Language Models

  • 用多专家适配器和智能开关实现精准知识修改
  • 编辑准确率提升18.8%,无关知识保留率提高12.0%
  • 适合需要持续更新分子知识的科研人员

理解并持续优化多模态分子知识对推动生物医药、化学和材料科学至关重要。分子语言模型(MoLMs)已成重要工具,整合结构表示(如SMILES字符串、分子图)与上下文描述(如理化性质)。然而,由于训练数据过时或恶意篡改,MoLMs可能引入并传播错误,威胁下游发现流程。尽管通用AI的知识编辑已有研究,但应用于MoLMs仍属空白,因其分子知识具有多维度且相互关联的特点。本文首次探索MoLM在分子生成与描述生成任务中的知识编辑。提出MolEdit框架,通过多专家知识适配器按不同分子特性路由编辑,并设计专家意识编辑开关,在输入匹配存储编辑时才激活,减少对无关知识的影响。为系统评估,构建MEBench基准,涵盖可靠性(编辑准确性)、局部性(无关知识保留)和泛化性(对重构查询的鲁棒性)。在两个主流MoLM骨干网络上实验表明,MolEdit相比基线最高提升18.8%可靠性,局部性提升12.0%,同时保持高效。代码已开源。

原文摘要 · Abstract (English)

Understanding and continuously refining multimodal molecular knowledge is crucial for advancing biomedicine, chemistry, and materials science. Molecule language models (MoLMs) have become powerful tools in these domains, integrating structural representations (e.g., SMILES strings, molecular graphs) with rich contextual descriptions (e.g., physicochemical properties). However, MoLMs can encode and propagate inaccuracies due to outdated web-mined training corpora or malicious manipulation, jeopardizing downstream discovery pipelines. While knowledge editing has been explored for general-domain AI, its application to MoLMs remains uncharted, presenting unique challenges due to the multifaceted and interdependent nature of molecular knowledge. In this paper, we take the first step toward MoLM editing for two critical tasks: molecule-to-caption generation and caption-to-molecule generation. To address molecule-specific challenges, we propose MolEdit, a powerful framework that enables targeted modifications while preserving unrelated molecular knowledge. MolEdit combines a Multi-Expert Knowledge Adapter that routes edits to specialized experts for different molecular facets with an Expertise-Aware Editing Switcher that activates the adapters only when input closely matches the stored edits across all expertise, minimizing interference with unrelated knowledge. To systematically evaluate editing performance, we introduce MEBench, a comprehensive benchmark assessing multiple dimensions, including Reliability (accuracy of the editing), Locality (preservation of irrelevant knowledge), and Generality (robustness to reformed queries). Across extensive experiments on two popular MoLM backbones, MolEdit delivers up to 18.8% higher Reliability and 12.0% better Locality than baselines while maintaining efficiency. The code is available at: https://github.com/LzyFischer/MolEdit.

分子模型知识编辑多模态生成模型

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