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Curvature-enhanced Graph Convolutional Network for Biomolecular Interaction Prediction (2306.13699v1)

Published 23 Jun 2023 in q-bio.QM, cs.AI, cs.LG, and q-bio.BM

Abstract: Geometric deep learning has demonstrated a great potential in non-Euclidean data analysis. The incorporation of geometric insights into learning architecture is vital to its success. Here we propose a curvature-enhanced graph convolutional network (CGCN) for biomolecular interaction prediction, for the first time. Our CGCN employs Ollivier-Ricci curvature (ORC) to characterize network local structures and to enhance the learning capability of GCNs. More specifically, ORCs are evaluated based on the local topology from node neighborhoods, and further used as weights for the feature aggregation in message-passing procedure. Our CGCN model is extensively validated on fourteen real-world bimolecular interaction networks and a series of simulated data. It has been found that our CGCN can achieve the state-of-the-art results. It outperforms all existing models, as far as we know, in thirteen out of the fourteen real-world datasets and ranks as the second in the rest one. The results from the simulated data show that our CGCN model is superior to the traditional GCN models regardless of the positive-to-negativecurvature ratios, network densities, and network sizes (when larger than 500).

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