LRTM: Left-Right Transition Matrices for Molecular Association Prediction

Molecular associations are central to most biological processes. The discovery and identification of potential associations between molecules can provide insights into biological exploration, diagnostic and therapeutic interventions, and drug development. So far many relevant computational methods have been proposed, but most of them are usually limited to specific domains and rely on complex preprocessing procedures, which restricts the models' ability to be applied to other tasks. Therefore, it remains a challenge to explore a generalized approach to accurately predicting potential associations. In this study, We propose Left-Right Transition Matrices (LRTM) for molecular association prediction. From the perspective on the diffusion model, we construct two transition matrices to model undirected graph information propagation. This allows modeling the transition probabilities of links, which facilitates link prediction in molecular bipartite networks. The extensive experimental results show that the proposed LRTM algorithm performs better than the compared methods. Also, the proposed algorithm has the potential for cross-task prediction. Furthermore, case studies show that LRTM is a powerful tool that can be effectively applied to practical applications.