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arXiv 2302.10907cs.LGcs.AIq-bio.QM
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生物信息学中的扩散模型:深度学习革命的新浪潮

Diffusion Models in Bioinformatics: A New Wave of Deep Learning Revolution in Action

University of Missouri(密苏里大学)

Zhiye Guo, Jian Liu, Yanli Wang, Mengrui Chen, Duolin Wang, Dong Xu, Jianlin Cheng

摘要:

近年来,去噪扩散模型已成为最强大的生成模型之一。他们在计算机视觉、自然语言处理(NLP)和生物信息学等许多领域取得了显著的成就。尽管有一些关于扩散模型及其在计算机视觉和NLP中的应用的优秀评论,但缺乏对其在生物信息学中的应用的概述。本文对扩散模型在生物信息学中的应用进行了较为全面的综述,以促进其在生物信息学和计算生物学中的进一步发展。我们首先介绍了三个基石扩散模型框架的关键概念和理论基础(去噪扩散概率模型,噪声条件评分网络和随机微分方程),其次是生物信息学的不同领域,包括冷冻EM数据增强,单细胞数据分析,蛋白质设计和生成中采用的扩散模型的全面描述,药物和小分子设计以及蛋白质-配体相互作用。最后对扩散模型在生物信息学中的潜在发展和应用进行了总结。

英文摘要:

Denoising diffusion models have emerged as one of the most powerful generative models in recent years. They have achieved remarkable success in many fields, such as computer vision, natural language processing (NLP), and bioinformatics. Although there are a few excellent reviews on diffusion models and their applications in computer vision and NLP, there is a lack of an overview of their applications in bioinformatics. This review aims to provide a rather thorough overview of the applications of diffusion models in bioinformatics to aid their further development in bioinformatics and computational biology. We start with an introduction of the key concepts and theoretical foundations of three cornerstone diffusion modeling frameworks (denoising diffusion probabilistic models, noise-conditioned scoring networks, and stochastic differential equations), followed by a comprehensive description of diffusion models employed in the different domains of bioinformatics, including cryo-EM data enhancement, single-cell data analysis, protein design and generation, drug and small molecule design, and protein-ligand interaction. The review is concluded with a summary of the potential new development and applications of diffusion models in bioinformatics.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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