2506.10912
2026-06-04
cs.AI
cs.CL
版本更新
Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?
Breaking Bad Molecules: MLLMs 是否准备好进行结构级分子解毒?
Fei Lin, Ziyang Gong, Cong Wang, Tengchao Zhang, Yonglin Tian, Yining Jiang, Ji Dai, Chao Guo, Xiaotong Yu, Xue Yang, Gen Luo, Fei-Yue Wang
发表机构
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Department of Engineering Science, Macau University of Science and Technology, Macau, China(澳门科学技术大学工程科学系)
;
School of Computer Science, Shanghai Jiao Tong University, Shanghai, China(上海交通大学计算机科学学院)
;
Institute of Automation, Chinese Academy of Sciences, Beijing, China(中国科学院自动化研究所)
;
School of Pharmacy, Macau University of Science and Technology, Macau, China(澳门科学技术大学药学院)
;
Faculty of Electrical Engineering and Computer Science, Ningbo University, Ningbo, China(宁波大学电气与计算机科学学院)
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State Key Laboratory of Biopharmaceutical Preparation and Delivery, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China(中国科学院生物制药制备与递送国家重点实验室)
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School of Automation and Intelligent Sensing, Shanghai Jiao Tong University, Shanghai, China(上海交通大学自动化与智能感知学院)
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Shanghai Artificial Intelligence Laboratory, Shanghai, China(上海人工智能实验室)
AI总结
本文提出 ToxiMol 基准任务,利用多模态大语言模型进行分子毒性修复,并构建数据集、提示流程和自动评估框架 ToxiEval,实验表明当前模型虽面临挑战但展现出毒性理解与结构编辑的潜力。