Graph Neural Networks (GNNs) have shown state-of-the-art improvements in node classification tasks on graphs. While these improvements have been largely demonstrated in a multi-class classification scenario, a more general and realistic scenario in which each node could have multiple labels has so far received little attention. The first challenge in conducting focused studies on multi-label node classification is the limited number of publicly available multi-label graph datasets. Therefore, as our first contribution, we collect and release three real-world biological datasets and develop a multi-label graph generator to generate datasets with tunable properties. While high label similarity (high homophily) is usually attributed to the success of GNNs, we argue that a multi-label scenario does not follow the usual semantics of homophily and heterophily so far defined for a multi-class scenario. As our second contribution, we define homophily and Cross-Class Neighborhood Similarity for the multi-label scenario and provide a thorough analyses of the collected multi-label datasets. Finally, we perform a large-scale comparative study with methods and datasets and analyse the performances of the methods to assess the progress made by current state of the art in the multi-label node classification scenario. We release our benchmark at https://github.com/Tianqi-py/MLGNC.@en

Micro RNA or miRNA is a highly conserved class of non-coding RNA that plays an important role in many diseases. Identifying miRNA-disease associations can pave the way for better clinical diagnosis and finding potential drug targets. We propose a biologically-motivated data-driven approach for the miRNA-disease association prediction, which overcomes the data scarcity problem by exploiting information from multiple data sources. The key idea is to enrich the existing miRNA/disease-protein-coding gene (PCG) associations via a message passing framework, followed by the use of disease ontology information for further feature filtering. The enriched and filtered PCG associations are then used to construct the inter-connected miRNA-PCG-disease network to train a structural deep network embedding (SDNE) model. Finally, the pre-trained embeddings and the biologically relevant features from the miRNA family and disease semantic similarity are concatenated to form the pair input representations to a Random Forest classifier whose task is to predict the miRNA-disease association probabilities. We present large-scale comparative experiments, ablation, and case studies to showcase our approach’s superiority. Besides, we make the model prediction results for 1618 miRNAs and 3679 diseases, along with all related information, publicly available at http://software.mpm.leibniz-ai-lab.de/ to foster assessments and future adoption.@en