Clustering for Protein Representation Learning

• URL: http://arxiv.org/abs/2404.00254v1
• Date: Sat, 30 Mar 2024 05:51:09 GMT
• Title: Clustering for Protein Representation Learning
• Authors: Ruijie Quan, Wenguan Wang, Fan Ma, Hehe Fan, Yi Yang,
• Abstract summary: We propose a neural clustering framework that can automatically discover the critical components of a protein. Our framework treats a protein as a graph, where each node represents an amino acid and each edge represents a spatial or sequential connection between amino acids. We evaluate on four protein-related tasks: protein fold classification, enzyme reaction classification, gene term prediction, and enzyme commission number prediction.
• Score: 72.72957540484664
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Protein representation learning is a challenging task that aims to capture the structure and function of proteins from their amino acid sequences. Previous methods largely ignored the fact that not all amino acids are equally important for protein folding and activity. In this article, we propose a neural clustering framework that can automatically discover the critical components of a protein by considering both its primary and tertiary structure information. Our framework treats a protein as a graph, where each node represents an amino acid and each edge represents a spatial or sequential connection between amino acids. We then apply an iterative clustering strategy to group the nodes into clusters based on their 1D and 3D positions and assign scores to each cluster. We select the highest-scoring clusters and use their medoid nodes for the next iteration of clustering, until we obtain a hierarchical and informative representation of the protein. We evaluate on four protein-related tasks: protein fold classification, enzyme reaction classification, gene ontology term prediction, and enzyme commission number prediction. Experimental results demonstrate that our method achieves state-of-the-art performance.

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