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From machine learning to multimodal models:The AI revolution in enzyme engineering

摘要Protein engineering is a powerful tool for applications spanning synthetic biology,biocatalysis,and drug dis-covery.Recent advances in artificial intelligence(AI),from conventional machine learning(ML)algorithms to large-scale pre-trained protein models,have greatly accelerated enzyme engineering field entering a data-driven era.This review provides a guidance map of current enzyme engineering tasks and builds an integrative perspective on AI methods,model types,landmark tasks,and data resources.We begin by delineating the core modeling tasks in enzyme engineering,which include encompassing function annotation,structural modeling,and property prediction and by reviewing recent advances alongside dominant algorithmic frameworks.Next,we outlined the evolution of AI into enzyme engineering,tracing its progression through four stages:classical machine learning approaches,deep neural networks,protein language models(pLMs),and emerging multimodal architectures.Finally,we highlight four trends that are redefining the landscape of AI-driven enzyme design:(i)the replacement of handcrafted features with unified,token-level embeddings;(ii)a shift from single-modal models toward multimodal,multitask systems;(iii)the emergence of intelligent agents capable of reasoning;and(iv)a movement beyond static structure prediction toward dynamic simulation of enzyme function.Together,these developments are paving the way for intelligent,generalizable,and mechanistically interpretable AI platforms poised to synthetic biology.

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作者 Ziyan Shi [1] Shuping Xu [2] Sihan Xue [2] Kaiming Chen [3] Yifan Lu [4] Feiyue Wang [5] Siyu Long [6] Yannan Tian [7] Peng Zhang [8] Jianing Wang [8] Yanhui Gu [9] Junsheng Zhou [9] Hao Zhou [6] Shuaiqi Meng [2] Haiyang Cui [2] 学术成果认领
作者单位 State Key Laboratory of Microbial Technology,College of Life Sciences,Nanjing Normal University,Nanjing,210097,China;Ministry of Education Key Laboratory of NSLSCS,Nanjing Normal University,Nanjing,210097,China;School of Computer and Electronic Information/School of Artificial Intelligence,Nanjing Normal University,Nanjing,210097,China [1] State Key Laboratory of Microbial Technology,College of Life Sciences,Nanjing Normal University,Nanjing,210097,China;Ministry of Education Key Laboratory of NSLSCS,Nanjing Normal University,Nanjing,210097,China [2] State Key Laboratory of Microbial Technology,College of Life Sciences,Nanjing Normal University,Nanjing,210097,China;School of Chemistry and Materials Science,Nanjing Normal University,Nanjing,210097,China [3] State Key Laboratory of Microbial Technology,College of Life Sciences,Nanjing Normal University,Nanjing,210097,China [4] College of Marine Science and Engineering,Nanjing Normal University,Nanjing,210097,China [5] Institute for AI Industry Research,Tsinghua University,Beijing,100084,China [6] Department of Systems Biology,School of Life Sciences,Southern University of Science and Technology,No.1088 Xueyuan Avenue,Shenzhen,518055,China;Institute for Biological Electron Microscopy,Southern University of Science and Technology,No.1088 Xueyuan Avenue,Shenzhen,518055,Guangdong,China [7] State Key Laboratory of Microbial Technology,Shandong University,No.72 Binhai Road,Qingdao,Shandong,266237,China [8] School of Computer and Electronic Information/School of Artificial Intelligence,Nanjing Normal University,Nanjing,210097,China [9]
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DOI 10.1016/j.bidere.2025.100044
发布时间 2026-05-06(万方平台首次上网日期,不代表论文的发表时间)
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生物设计研究(英文)

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