MetaMBP:基于深度度量元学习的生物活性肽的少量多标签预测。

IF 5.3 2区 化学 Q1 CHEMISTRY, MEDICINAL
Zhenglong Zhou, Tingfang Wu*, Yelu Jiang, Geng Li, Liangpeng Nie, Jia Xu, Yi Zhang, Yiwei Chen, Lijun Quan and Qiang Lyu*, 
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引用次数: 0

摘要

生物活性肽具有高度特异性和低毒性,使其成为一种有希望的治疗选择。有许多不同类型的生物活性肽,而有些类型的样品有限(低于500)。需要能够处理有限类型的生物活性肽的方法来增强具有少量样本类别的多标签任务的预测能力。在这项工作中,我们提出了一个新的多标签模型MetaMBP,基于深度度量元学习来预测生物活性肽的功能。该模型利用元学习阶段获得的元知识来帮助改进有限样本类别在微调阶段的性能。我们提出的MetaMBP模型在基准数据集上优于现有方法,特别是在预测有限样本类别方面。少量场景下的实验证实了MetaMBP的适应性。此外,我们通过可视化MetaMBP学习到的特征和注意力模块中的注意力得分来分析不同类别之间的关系。所有这些结果都表明MetaMBP可以提供一种准确的、低样本自适应的方法来筛选多标签生物活性肽。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

MetaMBP: Few-Shot Multilabel Prediction of Bioactive Peptides Based on Deep Metric Meta-Learning

MetaMBP: Few-Shot Multilabel Prediction of Bioactive Peptides Based on Deep Metric Meta-Learning

Bioactive peptides are highly specific and have low toxicity, making them a promising treatment option. There are many different types of bioactive peptides, while some types have limited samples (under 500). Methods that can handle limited types of bioactive peptides are needed to enhance the predictive ability of multilabel tasks with few sample categories. In this work, we proposed a novel multilabel model MetaMBP, based on deep metric meta-learning to predict the function of bioactive peptides. The model used the meta-knowledge obtained in the meta-learning stage to help improve the performance of limited sample categories in the fine-tuning stage. Our proposed model, MetaMBP, outperformed existing methods on benchmark data sets, particularly in predicting limited sample categories. Experiments in few-shot scenarios confirmed the adaptability of MetaMBP. Moreover, we analyzed the relationships between different categories by visualizing the features learned by MetaMBP and the attention scores in the attention module. All of these results have demonstrated that MetaMBP can offer an accurate, low-sample-adaptive approach for screening multilabel bioactive peptides.

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来源期刊
CiteScore
9.80
自引率
10.70%
发文量
529
审稿时长
1.4 months
期刊介绍: The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
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