论文标题
通过形状分析和深度学习来识别来自嘈杂衍射模式的晶体对称性
Identification of Crystal Symmetry from Noisy Diffraction Patterns by A Shape Analysis and Deep Learning
论文作者
论文摘要
在材料表征和分析中,稳健和自动化的晶体对称性确定至关重要。最近的研究表明,深度学习(DL)方法可以有效揭示X射线或电子束衍射模式与晶体对称性之间的相关性。尽管有希望,但大多数研究都仅限于确定可能将目标材料分组为相对较少的类别。另一方面,基于DL的晶体对称性的识别遭受了涉及分类为数十或数百个对称类别(例如,最多230个空间组)的问题的精度急剧下降,从而严重限制了其实际用法。在这里,我们证明了塑造衍射模式并在多式Densenet(MSDN)中实现它们的组合方法实质上提高了分类的准确性。即使从72个空间组中采样108,658个单个晶体的不平衡数据集,我们的模型仍达到80.2%的空间组分类准确性,优于常规基准模型的速度高于17-27个百分点(%p)。增强功能可以在很大程度上归因于模式塑造策略,在对称接近晶体系统(例如,单斜晶与原骨与骨质或三角形与六边形)之间的模式之间的细微变化是有很好区分的。我们还发现,相对于传统的卷积神经网络,新型MSDN架构是以更丰富但不那么多余的方式捕获模式的优势。关于输入描述符处理和DL体系结构的新提出的协议可实现准确的空间组分类,从而改善了DL方法在晶体对称性识别中的实际用法。
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or electron-beam diffraction patterns and crystal symmetry. Despite their promise, most of these studies have been limited to identifying relatively few classes into which a target material may be grouped. On the other hand, the DL-based identification of crystal symmetry suffers from a drastic drop in accuracy for problems involving classification into tens or hundreds of symmetry classes (e.g., up to 230 space groups), severely limiting its practical usage. Here, we demonstrate that a combined approach of shaping diffraction patterns and implementing them in a multistream DenseNet (MSDN) substantially improves the accuracy of classification. Even with an imbalanced dataset of 108,658 individual crystals sampled from 72 space groups, our model achieves 80.2% space group classification accuracy, outperforming conventional benchmark models by 17-27 percentage points (%p). The enhancement can be largely attributed to the pattern shaping strategy, through which the subtle changes in patterns between symmetrically close crystal systems (e.g., monoclinic vs. orthorhombic or trigonal vs. hexagonal) are well differentiated. We additionally find that the novel MSDN architecture is advantageous for capturing patterns in a richer but less redundant manner relative to conventional convolutional neural networks. The newly proposed protocols in regard to both input descriptor processing and DL architecture enable accurate space group classification and thus improve the practical usage of the DL approach in crystal symmetry identification.