arXiv:2605.24489cs.AIq-bio.BM2026-05ACL

用文本知识提升酶与反应检索的通用性

TIGER: Text-Informed Generalized Enzyme-Reaction Retrieval

论文配图:TIGER: Text-Informed Generalized Enzyme-Reaction Retrieval
图 1 · 摘自论文原文
  • 利用蛋白质序列生成文本,提取语义信息增强酶表征
  • 在多个数据分布下超越现有方法,双向检索均更稳定
  • 适合代谢通路设计、生物催化剂开发等应用

酶-反应检索是计算生物学中的基础问题,支撑酶功能解析、反应机制研究以及代谢通路与生物催化剂的理性设计。该任务具有双向性,涉及酶到反应和反应到酶的映射。然而,现有方法在跨任务和分布上的泛化能力差,性能对数据集划分敏感,且双向检索存在显著不对称。为此,我们提出TIGER框架,通过蛋白-文本生成模型从酶序列中蒸馏出文本语义知识,构建统一的泛化表示,以连接酶与生化反应。为保证语义质量,设计动态门控网络,自适应融合文本知识与序列特征,生成更一致、更具信息量的酶表示;同时采用结构共享特征投影器,在统一潜在空间中对齐酶与反应表示。大量实验表明,在双向检索监督下,TIGER显著优于当前最优基线,在多种分布上均表现出强鲁棒性和可迁移性。

原文摘要 · Abstract (English)

Enzyme-reaction retrieval is a fundamental problem in computational biology, underpinning enzyme characterization, reaction mechanism elucidation, and the rational design of metabolic pathways and biocatalysts. As a bidirectional task, it entails both enzyme-to-reaction and reaction-to-enzyme mapping. However, existing approaches suffer from poor generalization across tasks and distributions, with performance highly sensitive to dataset splits and substantial asymmetry between retrieval directions. To address these challenges, we present TIGER, a Text-Informed Generalized Enzyme-Reaction Retrieval framework that leverages protein-to-text generation models to distill textual semantic knowledge from enzyme sequences, providing a generalized representation that bridges enzymes and biochemical reactions. To ensure the quality and reliability of textual semantics, we design a Dynamic Gating Network that adaptively fuses text-derived knowledge with sequence features, enabling more consistent and informative enzyme representations, while a Structure-Shared Feature Projector aligns enzyme and reaction representations within a unified latent space. Extensive experiments demonstrate that, under bidirectional retrieval supervision, TIGER significantly outperforms state-of-the-art baselines across diverse distributions and exhibits strong robustness and transferability across tasks.

酶检索文本生成生物信息学知识蒸馏

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