VitaGraph: Building a Knowledge Graph for Biologically Relevant Learning Tasks

The intrinsic complexity of human biology presents ongoing challenges to scientific understanding. Researchers collaborate across disciplines to expand our knowledge of the biological interactions that define human life. AI methodologies have emerged as powerful tools across scientific domains, particularly in computational biology, where graph data structures effectively model biological entities such as protein-protein interaction (PPI) networks and gene functional networks. Those networks are used as datasets for paramount network medicine tasks, such as gene-disease association prediction, drug repurposing, and polypharmacy side effect studies. Reliable predictions from machine learning models require high-quality foundational data. In this work, we present a comprehensive multi-purpose biological knowledge graph constructed by integrating and refining multiple publicly available datasets. Building upon the Drug Repurposing Knowledge Graph (DRKG), we define a pipeline tasked with a) cleaning inconsistencies and redundancies present in DRKG, b) coalescing information from the main available public data sources, and c) enriching the graph nodes with expressive feature vectors such as molecular fingerprints and gene ontologies. Biologically and chemically relevant features improve the capacity of machine learning models to generate accurate and well-structured embedding spaces. The resulting resource represents a coherent and reliable biological knowledge graph that serves as a state-of-the-art platform to advance research in computational biology and precision medicine. Moreover, it offers the opportunity to benchmark graph-based machine learning and network medicine models on relevant tasks. We demonstrate the effectiveness of the proposed dataset by benchmarking it against the task of drug repurposing, PPI prediction, and side-effect prediction, modeled as link prediction problems.

Adaptive Positive-Unlabelled Learning via Markov Diffusion

Positive-Unlabelled (PU) learning is the machine learning setting in which only a set of positive instances are labelled, while the rest of the data set is unlabelled. The unlabelled instances may be either unspecified positive samples or true negative samples. Over the years, many solutions have been proposed to deal with PU learning. Some techniques consider the unlabelled samples as negative ones, reducing the problem to a binary classification with a noisy negative set, while others aim to detect sets of possible negative examples to later apply a supervised machine learning strategy (two-step techniques). The approach proposed in this work falls in the latter category and works in a semi-supervised fashion: motivated and inspired by previous works, a Markov diffusion process with restart is used to assign pseudo-labels to unlabelled instances. Afterward, a machine learning model, exploiting the newly assigned classes, is trained. The principal aim of the algorithm is to identify a set of instances which are likely to contain positive instances that were originally unlabelled.