作者：Fang Yin, Zhang Qiang, Chen Huajun；等
来源：NATURE MACHINE INTELLIGENCE 卷:5 期:5 页:542-553 出版时间:MAY 2023
Deep learning models excel in predicting molecular properties, accelerating the discovery of potential drug candidates. We introduce a chemical element-oriented knowledge graph to summarize basic knowledge of elements and their associated functional groups, and propose a framework building on it to incorporate domain knowledge in both pre-training and fine-tuning to offer interpretable prediction.
