论文标题
可解释的人工智能发现药物
Drug discovery with explainable artificial intelligence
论文作者
论文摘要
深度学习熊对药物发现有望,包括先进的图像分析,分子结构和功能的预测以及具有定制特性的创新化学实体的自动产生。尽管成功的潜在应用越来越多,但基本的数学模型通常仍然难以解释。需要“可解释”的深度学习方法来满足分子科学机器语言的新叙述的需求。这篇综述总结了可解释的人工智能的最突出的算法概念,并敢于预测未来的机会,潜在的应用和剩余挑战。
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number of successful prospective applications, the underlying mathematical models often remain elusive to interpretation by the human mind. There is a demand for 'explainable' deep learning methods to address the need for a new narrative of the machine language of the molecular sciences. This review summarizes the most prominent algorithmic concepts of explainable artificial intelligence, and dares a forecast of the future opportunities, potential applications, and remaining challenges.