Assembled graph neural network using graph transformer with edges for protein model quality assessment

Abstract

Acquainting protein's structure is of vital importance to accurately understanding its function. Computational method of deep learning has made great progress in protein structure prediction from sequence, and has the potential to help structural biology research. The computational methods usually require independent protein structure model quality assessment to select the best from the model pool or guide protein structure refinement. We construct a graph neural network finely assembled with Graph Transformer Feature Extractor and message-passing layers for protein model quality assessment. The graph based method can more naturally embody the protein structure than a sequence or voxelized representation method. Although the widely used graph convolutional network has a strong ability to learn spatial patterns, it does not weigh the dependencies of different nodes on other nodes. So we introduce Graph Transformer to excavate the different degrees of neighboring residue nodes contributing to their local environments and extract local features. This is subsequently followed by message-passing layers to transmit-receive local information. Our network makes better use of edge information and is lightweight since relatively few input features and number of network layers, and experimental results demonstrate that our model outperforms various existing methods. Core code is made freely available at: https://github.com/Crystal-Dsq/proteinqa.