用于异质冷冻电镜重建的蛋白质图神经网络 / Protein Graph Neural Networks for Heterogeneous Cryo-EM Reconstruction
1️⃣ 一句话总结
这篇论文提出了一种利用图神经网络,结合蛋白质结构先验知识,从异质冷冻电镜图像中更准确地预测蛋白质原子三维结构的新方法。
We present a geometry-aware method for heterogeneous single-particle cryogenic electron microscopy (cryo-EM) reconstruction that predicts atomic backbone conformations. To incorporate protein-structure priors, we represent the backbone as a graph and use a graph neural network (GNN) autodecoder that maps per-image latent variables to 3D displacements of a template conformation. The objective combines a data-discrepancy term based on a differentiable cryo-EM forward model with geometric regularization, and it supports unknown orientations via ellipsoidal support lifting (ESL) pose estimation. On synthetic datasets derived from molecular dynamics trajectories, the proposed GNN achieves higher accuracy compared to a multilayer perceptron (MLP) of comparable size, highlighting the benefits of a geometry-informed inductive bias.
用于异质冷冻电镜重建的蛋白质图神经网络 / Protein Graph Neural Networks for Heterogeneous Cryo-EM Reconstruction
这篇论文提出了一种利用图神经网络,结合蛋白质结构先验知识,从异质冷冻电镜图像中更准确地预测蛋白质原子三维结构的新方法。
源自 arXiv: 2602.21915