Atom-ProteinQA: Atom-level protein model quality assessment through fine-grained joint learning

Abstract

Motivation: Protein model quality assessment (ProteinQA) is a fundamental task that is essential for biologically relevant applications, i.e., protein structure refinement, protein design, etc. Previous works aimed to conduct ProteinQA only on the global structure or per-residue level, ignoring potentially usable and precise cues from a fine-grained per-atom perspective. In this study, we propose an atom-level ProteinQA model, named Atom-ProteinQA, in which two innovative modules are designed to extract geometric and topological atom-level relationships respectively. Specifically, on the one hand, a geometric perception module exploits 3D sparse convolution to capture the geometric features of the input protein, generating fine-grained atom-level predictions. On the other hand, natural chemical bonds are utilized to construct an atom-level graph, then message passing from a topological perception module is applied to output residue-level predictions in parallel. Eventually, through a cross-model aggregation module, features from different modules mutually interact, enhancing performance on both the atom and residue levels.

Results: Extensive experiments show that our proposed Atom-ProteinQA outperforms previous methods by a large margin, regardless of residue-level or atom-level assessment. Concretely, we achieved state-of-the-art performance on CATH-2084, Decoy-8000, public benchmarks CASP13 & CASP14, and the CAMEO.

Availability: The repository of this project is released on: https://github.com/luyfcandy/Atom_ProteinQA.

Keywords: 3D representation learning; Graph neural network; Multi-model learning; Protein quality assessment.