Uncovering the tissue molecular architecture at single-cell resolution could help better understand organisms’ biological and pathological processes. However, bulk RNA-seq can only measure gene expression in cell mixtures, without revealing the transcriptional heterogeneity and spatial patterns of single cells. Herein, we introduce Bulk2Space (https://github.com/ZJUFanLab/bulk2space), a deep learning framework-based spatial deconvolution algorithm that can simultaneously disclose the spatial and cellular heterogeneity of bulk RNA-seq data using existing single-cell and spatial transcriptomics references. The use of bulk transcriptomics to validate Bulk2Space unveils, in particular, the spatial variance of immune cells in different tumor regions, the molecular and spatial heterogeneity of tissues during inflammation-induced tumorigenesis, and spatial patterns of novel genes in different cell types. Moreover, Bulk2Space is utilized to perform spatial deconvolution analysis on bulk transcriptome data from two different mouse brain regions derived from our in-house developed sequencing approach termed Spatial-seq. We have not only reconstructed the hierarchical structure of the mouse isocortex but also further annotated cell types that were not identified by original methods in the mouse hypothalamus.
Deep learning models can accurately predict molecular properties and help making the search for potential drug candidates faster and more efficient. Many existing methods are purely data driven, focusing on exploiting the intrinsic topology and construction rules of molecules without any chemical prior information. The high data dependency makes them difficult to generalize to a wider chemical space and leads to a lack of interpretability of predictions. Here, to address this issue, we introduce a chemical element-oriented knowledge graph to summarize the basic knowledge of elements and their closely related functional groups. We further propose a method for knowledge graph-enhanced molecular contrastive learning with functional prompt (KANO), exploiting external fundamental domain knowledge in both pre-training and fine-tuning. Specifically, with element-oriented knowledge graph as a prior, we first design an element-guided graph augmentation in contrastive-based pre-training to explore microscopic atomic associations without violating molecular semantics. Then, we learn functional prompts in fine-tuning to evoke the downstream task-related knowledge acquired by the pre-trained model. Extensive experiments show that KANO outperforms state-of-the-art baselines on 14 molecular property prediction datasets and provides chemically sound explanations for its predictions. This work contributes to more efficient drug design by offering a high-quality knowledge prior, interpretable molecular representation and superior prediction performance.
BACKGROUND With the continuous spread of COVID-19, information about the worldwide pandemic is exploding. Therefore, it is necessary and significant to organize such a large amount of information. As the key branch of artificial intelligence, a knowledge graph (KG) is helpful to structure, reason, and understand data. OBJECTIVE To improve the utilization value of the information and effectively aid researchers to combat COVID-19, we have constructed and successively released a unified linked data set named OpenKG-COVID19, which is one of the largest existing KGs related to COVID-19. OpenKG-COVID19 includes 10 interlinked COVID-19 subgraphs covering the topics of encyclopedia, concept, medical, research, event, health, epidemiology, goods, prevention, and character. METHODS In this paper, we introduce the key techniques exploited in building COVID-19 KGs in a top-down manner. First, the schema of the modeling process for each KG in OpenKG-COVID19 is described. Second, we propose different methods for extracting knowledge from open government sites, professional texts, public domain–specific sources, and public encyclopedia sites. The curated 10 COVID-19 KGs are further linked together at both the schema and data levels. In addition, we present the naming convention for OpenKG-COVID19. RESULTS OpenKG-COVID19 has more than 2572 concepts, 329,600 entities, 513 properties, and 2,687,329 facts, and the data set will be updated continuously. Each COVID-19 KG was evaluated, and the average precision was found to be above 93%. We have developed search and browse interfaces and a SPARQL endpoint to improve user access. Possible intelligent applications based on OpenKG-COVID19 for further development are also described. CONCLUSIONS A KG is useful for intelligent question-answering, semantic searches, recommendation systems, visualization analysis, and decision-making support. Research related to COVID-19, biomedicine, and many other communities can benefit from OpenKG-COVID19. Furthermore, the 10 KGs will be continuously updated to ensure that the public will have access to sufficient and up-to-date knowledge.
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