BioBLP: a modular framework for learning on multimodal biomedical knowledge graphs

Abstract

Abstract Background Knowledge graphs (KGs) are an important tool for representing complex relationships between entities in the biomedical domain. Several methods have been proposed for learning embeddings that can be used to predict new links in such graphs. Some methods ignore valuable attribute data associated with entities in biomedical KGs, such as protein sequences, or molecular graphs. Other works incorporate such data, but assume that entities can be represented with the same data modality. This is not always the case for biomedical KGs, where entities exhibit heterogeneous modalities that are central to their representation in the subject domain. Objective We aim to understand how to incorporate multimodal data into biomedical KG embeddings, and analyze the resulting performance in comparison with traditional methods. We propose a modular framework for learning embeddings in KGs with entity attributes, that allows encoding attribute data of different modalities while also supporting entities with missing attributes. We additionally propose an efficient pretraining strategy for reducing the required training runtime. We train models using a biomedical KG containing approximately 2 million triples, and evaluate the performance of the resulting entity embeddings on the tasks of link prediction, and drug-protein interaction prediction, comparing against methods that do not take attribute data into account. Results In the standard link prediction evaluation, the proposed method results in competitive, yet lower performance than baselines that do not use attribute data. When evaluated in the task of drug-protein interaction prediction, the method compares favorably with the baselines. Further analyses show that incorporating attribute data does outperform baselines over entities below a certain node degree, comprising approximately 75% of the diseases in the graph. We also observe that optimizing attribute encoders is a challenging task that increases optimization costs. Our proposed pretraining strategy yields significantly higher performance while reducing the required training runtime. Conclusion BioBLP allows to investigate different ways of incorporating multimodal biomedical data for learning representations in KGs. With a particular implementation, we find that incorporating attribute data does not consistently outperform baselines, but improvements are obtained on a comparatively large subset of entities below a specific node-degree. Our results indicate a potential for improved performance in scientific discovery tasks where understudied areas of the KG would benefit from link prediction methods.