首个统一预测多种蛋白修饰的模型,通过双路径协作提升精度。
UniPTMs: The First Unified Multi-type PTM Site Prediction Model via Master-Slave Architecture-Based Multi-Stage Fusion Strategy and Hierarchical Contrastive Loss
- 采用主从双路径架构融合序列、结构等多模态信息。
- 在五类修饰上提升3.2%-14.3%的准确率与性能指标。
- 适合需要高精度多类型蛋白修饰预测的研究者使用。
作为真核生物表观遗传调控的核心机制,蛋白质翻译后修饰(PTMs)的精准预测对解析生命活动动态网络至关重要。针对现有深度学习模型在跨模态特征融合、领域泛化能力及架构优化方面的不足,本文提出UniPTMs:首个统一的多类型PTM预测框架。该框架创新性地构建“主-从”双路径协同架构:主路径通过双向门控交叉注意力(BGCA)模块动态整合蛋白质序列、结构与进化信息的高维表征;从路径则利用低维融合网络(LDFN)优化结构与传统特征间的差异并重新校准。辅以多尺度自适应卷积金字塔(MACP)捕捉局部特征模式,以及双向分层门控融合网络(BHGFN)实现跨路径多层次特征融合,并引入分层动态加权融合(HDWF)机制智能聚合多模态特征。通过新颖的分层对比损失函数优化特征一致性,UniPTMs在五类修饰任务中相较当前最优模型显著提升(3.2%-11.4% MCC,4.2%-14.3% AP)。为平衡复杂度与性能,还设计了轻量化版本UniPTMs-mini。
原文摘要 · Abstract (English)
As a core mechanism of epigenetic regulation in eukaryotes, protein post-translational modifications (PTMs) require precise prediction to decipher dynamic life activity networks. To address the limitations of existing deep learning models in cross-modal feature fusion, domain generalization, and architectural optimization, this study proposes UniPTMs: the first unified framework for multi-type PTM prediction. The framework innovatively establishes a "Master-Slave" dual-path collaborative architecture: The master path dynamically integrates high-dimensional representations of protein sequences, structures, and evolutionary information through a Bidirectional Gated Cross-Attention (BGCA) module, while the slave path optimizes feature discrepancies and recalibration between structural and traditional features using a Low-Dimensional Fusion Network (LDFN). Complemented by a Multi-scale Adaptive convolutional Pyramid (MACP) for capturing local feature patterns and a Bidirectional Hierarchical Gated Fusion Network (BHGFN) enabling multi-level feature integration across paths, the framework employs a Hierarchical Dynamic Weighting Fusion (HDWF) mechanism to intelligently aggregate multimodal features. Enhanced by a novel Hierarchical Contrastive loss function for feature consistency optimization, UniPTMs demonstrates significant performance improvements (3.2%-11.4% MCC and 4.2%-14.3% AP increases) over state-of-the-art models across five modification types and transcends the Single-Type Prediction Paradigm. To strike a balance between model complexity and performance, we have also developed a lightweight variant named UniPTMs-mini.
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