English

An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation

Biomolecules 2025-03-25 v2

Abstract

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses significant challenges for existing methods in learning robust protein representations. To address these issues, we propose a novel equivariant Transformer-State Space Model(SSM) hybrid framework, termed E3E^3former, designed for efficient protein representation. Our approach uses energy function-based receptive fields to construct proximity graphs and incorporates an equivariant high-tensor-elastic selective SSM within the transformer architecture. These components enable the model to adapt to complex atom interactions and extract geometric features with higher signal-to-noise ratios. Empirical results demonstrate that our model outperforms existing methods in structure-intensive tasks, such as inverse folding and binding site prediction, particularly when using predicted structures, owing to its enhanced tolerance to data deviation and noise. Our approach offers a novel perspective for conducting biological function research and drug discovery using noisy protein structure data.

Keywords

Cite

@article{arxiv.2503.16996,
  title  = {An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation},
  author = {Zhongyue Zhang and Runze Ma and Yanjie Huang and Shuangjia Zheng},
  journal= {arXiv preprint arXiv:2503.16996},
  year   = {2025}
}
R2 v1 2026-06-28T22:29:31.344Z