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arXiv 提交日期: 2026-03-03
📄 Abstract - Deep learning-guided evolutionary optimization for protein design

Designing novel proteins with desired characteristics remains a significant challenge due to the large sequence space and the complexity of sequence-function relationships. Efficient exploration of this space to identify sequences that meet specific design criteria is crucial for advancing therapeutics and biotechnology. Here, we present BoGA (Bayesian Optimization Genetic Algorithm), a framework that combines evolutionary search with Bayesian optimization to efficiently navigate the sequence space. By integrating a genetic algorithm as a stochastic proposal generator within a surrogate modeling loop, BoGA prioritizes candidates based on prior evaluations and surrogate model predictions, enabling data-efficient optimization. We demonstrate the utility of BoGA through benchmarking on sequence and structure design tasks, followed by its application in designing peptide binders against pneumolysin, a key virulence factor of \textit{Streptococcus pneumoniae}. BoGA accelerates the discovery of high-confidence binders, demonstrating the potential for efficient protein design across diverse objectives. The algorithm is implemented within the BoPep suite and is available under an MIT license at \href{this https URL}{GitHub}.

顶级标签: biology model training machine learning
详细标签: protein design bayesian optimization genetic algorithm sequence optimization peptide binder 或 搜索:

深度学习引导的进化优化用于蛋白质设计 / Deep learning-guided evolutionary optimization for protein design


1️⃣ 一句话总结

这项研究提出了一个名为BoGA的新方法,它巧妙地将进化算法和贝叶斯优化结合起来,能更高效地在海量的蛋白质序列中搜索和设计出具有特定功能(如结合特定毒素)的新蛋白质,从而加速药物和生物技术的开发。

源自 arXiv: 2603.02753