category
bioRxiv
date
Feb 18, 2026
slug
status
Published
summary
创新性地提出无需姿态恢复和2D投影计算的监督学习框架,通过卷积自编码器提取图像潜在特征,直接回归3D原子坐标;使用基于正常模式分析的合成数据集验证方法有效性,实现亚埃级精度的原子坐标预测。
tags
蛋白质组学
type
Post
📄 原文题目
Learning Mappings from Cryo-EM Images to Atomic Coordinates via Latent Representations
🔗 原文链接
💡 AI 核心解读
创新性地提出无需姿态恢复和2D投影计算的监督学习框架,通过卷积自编码器提取图像潜在特征,直接回归3D原子坐标;使用基于正常模式分析的合成数据集验证方法有效性,实现亚埃级精度的原子坐标预测。
📝 英文原版摘要
Single-particle cryo-electron microscopy (cryo-EM) aims to determine three-dimensional (3D) structures of biomolecular complexes from noisy two-dimensional (2D) projection images acquired at unknown orientations. The presence of pose uncertainty and continuous conformational heterogeneity makes high-resolution reconstruction challenging. Here, we investigate, in a controlled synthetic setting, whether supervised learning can map noisy cryo-EM single-particle images to atomic coordinates without pose recovery or 2D projection calculations. We propose a convolutional auto-encoder to compress particle images into their corresponding latent representations, followed by a regression network to predict 3D atomic coordinates from these image latents. We show the performance of this approach using synthetic datasets of pairs of particle images and conformational models of adenylate kinase and nucleosome core particles, generated using a realistic cryo-EM forward model based on Normal Mode Analysis for simulating dynamics. Inference yielded mean RMSDs of 2.11 [A] for all-atom models of adenylate kinase (1,656 atoms) and 0.80 [A] for the coarse-grain models of nucleosome (1,041 C-P atoms). These results indicate that compact image latents preserve pose and conformation related information sufficiently well to support atomic coordinate regression. This provides a quantitative proof-of-principle for coupling image and structure spaces toward fast estimation of conformational variability in cryo-EM.
- 作者:NotionNext
- 链接:https://tangly1024.com/article/30b48bd6-1f96-8101-a0dd-d31358806e60
- 声明:本文采用 CC BY-NC-SA 4.0 许可协议,转载请注明出处。
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