Fast and effective protein model refinement using deep graph neural networks

Protein model refinement is the last step applied to improve the quality of a predicted protein model. Currently the most successful refinement methods rely on extensive conformational sampling and thus, take hours or days to refine even a single protein model. Here we propose a fast and effective model refinement method that applies GNN (graph neural networks) to predict refined inter-atom distance probability distribution from an initial model and then rebuilds 3D models from the predicted distance distribution. Tested on the CASP (Critical Assessment of Structure Prediction) refinement targets, our method has comparable accuracy as two leading human groups Feig and Baker, but runs substantially faster. Our method may refine one protein model within ~11 minutes on 1 CPU while Baker needs ~30 hours on 60 CPUs and Feig needs ~16 hours on 1 GPU. Finally, our study shows that GNN outperforms ResNet (convolutional residual neural networks) for model refinement when very limited conformational sampling is allowed.