深度学习在化学信息学中的应用-信息通信学术期刊网.pdfVIP

STUDY 研究 45 深度学习在化学信息学中的应用 徐优俊，裴剑锋 北京大学前沿交叉学科研究院定量生物学中心，北京 100871 摘要 深度学习在计算机视觉、语音识别和自然语言处理三大领域中取得了巨大的成功，带动了人工智能的快速 发展。将深度学习的关键技术应用于化学信息学，能够加快实现化学信息处理的人工智能化。化合物结 构与性质的定量关系研究是化学信息学的主要任务之一，着重介绍各类深度学习框架（深层神经网络、 卷积神经网络、循环或递归神经网络）应用于化合物定量构效关系模型的研究进展，并针对深度学习在 化学信息学中的应用进行了展望。 关键词 深度学习；人工智能；定量构效关系；化学信息学 中图分类号：TP301 文献标识码：A doi: 10.11959/j.issn.2096-0271.2017019 Deep learning for chemoinformatics XU Youjun, PEI Jianfeng Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871, China Abstract Deep learning have been successfully used in computer vision, speech recognition and natural language processing, leading to the rapid development of artificial intelligence. The key technology of deep learning was also applied to chemoinformatics, speeding up the implementation of artificial intelligence in chemistry. As developing quantitative structure-activity relationship model is one of major tasks for chemoinformatics, the application of deep learning technology in QSAR research was focused. How three kinds of deep learning frameworks, namely, deep neural network, convolution neural network, and recurrent or recursive neural network were applied in QSAR was discussed. A perspective on the future impact of deep learning on chemoinformatics was given. Key words deep learning, artificial intelligence, quantitative structure-activity relationship, chemoinformatics 2017019-1 46 BIG DATA RESEARCH 大数据 现“分层表征”的概念，进而