Graph Neural Networks in Life Sciences: Opportunities and Solutions

Graphs (or networks) are ubiquitous representation in life sciences and medicine, from molecular interactions maps, signaling transduction pathways, to graphs of scientific knowledge and patient- disease-intervention relationships derived from population studies and/or real-world data, such as electronic health records and insurance claims. Recent advance in graph machine learning (ML) approaches such as graph neural networks (GNNs) has transformed a diverse set of problems relying on biomedical networks that traditionally depend on descriptive topological data analyses. Small- and macro- molecules that were not modeled as graphs also saw a bloom in GNN-based algorithms improving the state-of-the-art performance for learning their properties. Comparing to graph ML applications from other domains, life sciences offer many unique problems and nuances ranging from graph construction to graph- level, and bi-graph-level supervision tasks.