用遗传编程优化蛋白二级结构预测的特征融合,提升准确率与灵活性。
Multi-objective Genetic Programming with Multi-view Multi-level Feature for Enhanced Protein Secondary Structure Prediction
- 多视角多层次表示融合进化、语义与结构特征,捕捉折叠规律。
- 在7个基准数据集上,Q8准确率优于现有方法,结构完整性更优。
- 生成多样解集,适合不同应用场景的模型选择需求。
蛋白二级结构预测对理解蛋白功能和推进药物发现至关重要。然而,序列与结构间复杂关系给建模带来挑战。为此,我们提出MOGP-MMF,一种将蛋白二级结构预测重构为自动化优化任务的多目标遗传编程框架,聚焦特征选择与融合。具体而言,该框架引入多视图多层级表示策略,整合进化、语义及新提出的结构视图,全面捕捉蛋白折叠逻辑。通过丰富算子集,框架演化线性与非线性融合函数,有效捕获高阶特征交互并降低融合复杂度。为解决准确率与复杂度之间的权衡,设计改进的多目标遗传算法,引入知识迁移机制,利用前期进化经验引导种群向全局最优逼近。在七个基准数据集上的大量实验表明,MOGP-MMF显著优于当前先进方法,尤其在Q8准确率与结构完整性方面表现突出。此外,该框架生成多样化非支配解集,为各类实际应用提供灵活的模型选择方案。源代码已公开于GitHub:https://github.com/qian-ann/MOGP-MMF/tree/main。
原文摘要 · Abstract (English)
Predicting protein secondary structure is essential for understanding protein function and advancing drug discovery. However, the intricate sequence-structure relationship poses significant challenges for accurate modeling. To address these, we propose MOGP-MMF, a multi-objective genetic programming framework that reformulates PSSP as an automated optimization task focused on feature selection and fusion. Specifically, MOGP-MMF introduces a multi-view multi-level representation strategy that integrates evolutionary, semantic, and newly introduced structural views to capture the comprehensive protein folding logic. Leveraging an enriched operator set, the framework evolves both linear and nonlinear fusion functions, effectively capturing high-order feature interactions while reducing fusion complexity. To resolve the accuracy-complexity trade-off, an improved multi-objective GP algorithm is developed, incorporating a knowledge transfer mechanism that utilizes prior evolutionary experience to guide the population toward global optima. Extensive experiments across seven benchmark datasets demonstrate that MOGP-MMF surpasses state-of-the-art methods, particularly in Q8 accuracy and structural integrity. Furthermore, MOGP-MMF generates a diverse set of non-dominated solutions, offering flexible model selection schemes for various practical application scenarios. The source code is available on GitHub: https://github.com/qian-ann/MOGP-MMF/tree/main.
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