Attention-augmented multi-domain cooperative graph representation learning for molecular interaction prediction.
Journal:
Neural networks : the official journal of the International Neural Network Society
PMID:
39987715
Abstract
Accurate identification of molecular interactions is crucial for biological network analysis, which can provide valuable insights into fundamental regulatory mechanisms. Despite considerable progress driven by computational advancements, existing methods often rely on task-specific prior knowledge or inherent structural properties of molecules, which limits their generalizability and applicability. Recently, graph-based methods have emerged as a promising approach for predicting links in molecular networks. However, most of these methods focus primarily on aggregating topological information within individual domains, leading to an inadequate characterization of molecular interactions. To mitigate these challenges, we propose AMCGRL, a generalized multi-domain cooperative graph representation learning framework for multifarious molecular interaction prediction tasks. Concretely, AMCGRL incorporates multiple graph encoders to simultaneously learn molecular representations from both intra-domain and inter-domain graphs in a comprehensive manner. Then, the cross-domain decoder is employed to bridge these graph encoders to facilitate the extraction of task-relevant information across different domains. Furthermore, a hierarchical mutual attention mechanism is developed to capture complex pairwise interaction patterns between distinct types of molecules through inter-molecule communicative learning. Extensive experiments conducted on the various datasets demonstrate the superior representation learning capability of AMCGRL compared to the state-of-the-art methods, proving its effectiveness in advancing the prediction of molecular interactions.