arXiv:2606.09541physics.app-phcs.LG2026-06

用深度学习自动识别生物力学中的稀有事件,大幅减少人工标注工作量。

Automating the Expert Eye: A System-Agnostic Deep Learning Framework for Rare Event Discovery in Imbalanced Force Spectroscopy

论文配图:Automating the Expert Eye: A System-Agnostic Deep Learning Framework for Rare Event Discovery in Imbalanced Force Spectroscopy
图 1 · 摘自论文原文
  • 基于改进的ResNet18和焦点损失,处理极端不平衡数据
  • 在仅1.34%正样本下实现92.31%的召回率
  • 可解释性强,适合生物物理领域自动化分析

单分子力谱(SMFS)为解析生物分子力学提供了前所未有的视角,但高通量生成的力-伸长曲线导致数据筛选成为瓶颈。传统上依赖人工识别稀有分子解离事件,效率低下且不可扩展。本文提出一种系统无关、可解释的深度学习框架,应对极端类别不平衡问题。通过将一维力曲线转换为二维几何矩阵,采用改进的ResNet18架构并结合非对称焦点损失函数。在嗜热菌cellulosome复杂机械展开路径测试中,当目标事件仅占1.34%(970条轨迹中13个真实事件),模型整体准确率达0.9196,真阳性率(召回率)达0.9231。通过双阈值筛选机制,自动剔除880条明确背景噪声,使人工校验工作量减少超90%,同时安全保留高价值稀有数据。梯度加权类激活映射(Grad-CAM)验证模型决策聚焦于力曲线的结构解离区域,有效缓解“黑箱”质疑。该开源工具支持免费云端运行,推动生物物理领域可扩展、高精度分子发现的普及。

原文摘要 · Abstract (English)

Single-Molecule Force Spectroscopy (SMFS) provides unprecedented insights into biomolecular mechanics, yet the high-throughput generation of force-extension trajectories creates a severe data curation bottleneck. Identifying rare molecular unbinding events within thousands of noise-dominated curves traditionally relies on tedious, non-scalable manual auditing. Here, we present a system-agnostic, interpretable deep learning framework tailored to overcome extreme class imbalance in automated SMFS triage. Utilizing 1D-to-2D rasterized geometric matrices, we deployed a modified ResNet18 architecture governed by an asymmetric Focal Loss objective function. We evaluated this framework on the complex mechanical unfolding pathways of the R. champanellensis cellulosome. Under hyper-imbalanced test conditions where the target interaction constituted only 1.34% of the dataset (13 true events out of 970 traces), the model achieved an overall accuracy of 0.9196 and a remarkable True Positive Rate (Recall) of 0.9231. By implementing an empirically calibrated dual-threshold triage system, the pipeline automatically discarded 880 unambiguous background noise traces , reducing the manual curation workload by over 90% while safely preserving high-value rare data. Finally, Gradient-weighted Class Activation Mapping (Grad-CAM) visually validated that the network's decisions are firmly anchored in the relevant geometric features of the force curves, specifically localizing on the structural unbinding regions, effectively mitigating 'black-box' skepticism. Built for free cloud-based execution, this open-source tool democratizes scalable, highly precise molecular discovery across the biophysics community.

力谱分析稀有事件检测深度学习可解释性

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