综述100+篇论文,系统梳理Transformer在蛋白质研究中的应用进展。
Transformers in Protein: A Survey
- 按蛋白质研究领域分类,梳理Transformer的各类应用方法
- 覆盖结构预测、功能注释、药物靶点发现等关键任务
- 适合从事生物信息学或AI制药的研究者参考
随着蛋白质信息学快速发展,对更高预测精度、结构分析和功能理解的需求日益增强。基于强大深度学习架构的Transformer模型,在解决蛋白质研究中的多样化挑战方面展现出前所未有的潜力。然而,该领域尚缺乏全面的综述。本文通过调研超过100篇相关研究,深入分析Transformer在蛋白质任务中的实际应用与研究进展。系统涵盖蛋白质结构预测、功能预测、蛋白-蛋白相互作用分析、功能注释及药物发现/靶点识别等关键领域。为更好呈现各领域的进展,采用面向领域的分类体系。首先介绍Transformer架构与注意力机制基础,分类总结适用于蛋白质科学的模型变体,并归纳核心蛋白质知识。针对每个研究领域,阐明目标背景,批判性评估以往方法及其局限性,并突出Transformer带来的突破性贡献。同时整理重要数据集与开源代码资源,以支持可复现性与基准测试。最后讨论当前应用中的持续挑战并提出未来研究方向。本综述旨在为Transformer与蛋白质信息学的协同发展提供整合基础,推动该领域的进一步创新与拓展应用。
原文摘要 · Abstract (English)
As protein informatics advances rapidly, the demand for enhanced predictive accuracy, structural analysis, and functional understanding has intensified. Transformer models, as powerful deep learning architectures, have demonstrated unprecedented potential in addressing diverse challenges across protein research. However, a comprehensive review of Transformer applications in this field remains lacking. This paper bridges this gap by surveying over 100 studies, offering an in-depth analysis of practical implementations and research progress of Transformers in protein-related tasks. Our review systematically covers critical domains, including protein structure prediction, function prediction, protein-protein interaction analysis, functional annotation, and drug discovery/target identification. To contextualize these advancements across various protein domains, we adopt a domain-oriented classification system. We first introduce foundational concepts: the Transformer architecture and attention mechanisms, categorize Transformer variants tailored for protein science, and summarize essential protein knowledge. For each research domain, we outline its objectives and background, critically evaluate prior methods and their limitations, and highlight transformative contributions enabled by Transformer models. We also curate and summarize pivotal datasets and open-source code resources to facilitate reproducibility and benchmarking. Finally, we discuss persistent challenges in applying Transformers to protein informatics and propose future research directions. This review aims to provide a consolidated foundation for the synergistic integration of Transformer and protein informatics, fostering further innovation and expanded applications in the field.
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