晶体搜索 - - 对结晶井图像实时深度学习过程的可行性研究
Yvonne Thielmann1, Thorsten Luft2, Norbert Zint1
1Molecular Membrane Biology, Max Planck Institute of Biophysics, Max-von-Laue-Strasse 3, Frankfurt am Main, 60438, Germany.
概括
一个新的Python程序使用深度学习自动检测结晶板中的晶体,匹配人类的准确性. 该工具旨在简化生物样本的晶体分析.
科学领域:
- 生物物理学的生物物理.
- 计算生物学 计算生物学
- 机器学习 机器学习
背景情况:
- 手动检查结晶板是耗时和繁的.
- 自动化晶体检测对于高效的晶体学研究至关重要,特别是对于生物样品.
研究的目的:
- 使用深度学习开发基于Python的程序,用于在结晶井中自动检测晶体.
- 为了比较不同深度学习架构的晶体检测性能.
- 将系统与现有的结晶机器人集成,以便实时得分.
主要方法:
- 通过从数据库中手动得分的结晶试验来训练一个深度学习模型.
- 评估了四个网络架构 (包括SqueezeNet和AlexNet) 的晶体检测准确性.
- 在不同的假设下分析图像处理速度.
- 通过伯克利网络计算开放基础设施 (BOINC) 进行分布式计算,用于管理计算负载.
主要成果:
- SqueezeNet 架构展示了晶体检测的最佳整体性能.
- 亚历克斯网络表现强,但SqueezeNet在较低的值下实现了更好的平均检测值.
- 需要的图像处理速度因网络架构而异,差异很大 (2x到58x).
- 该系统成功与CrystalMation系统集成,提供实时分数 (ARTscore).
结论:
- 深度学习为晶体学研究中的晶体检测提供了一种可行的,高效的替代手工检查.
- SqueezeNet是自动化晶体检测的一个有前途的架构,在准确性和处理速度之间提供了平衡.
- 分布式计算对于处理实时深度学习分析在高通量结晶中的计算需求至关重要.
相关概念视频
Recrystallization: Solid–Solution Equilibria
Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
Crystal Growth: Principles of Crystallization
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent – the...
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent – the...
Determination of Crystal Structures
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...


