用机器学习统一处理X射线吸收谱数据,提升分析效率与可及性。
A new framework for X-ray absorption spectroscopy data analysis based on machine learning: XASDAML
- 构建端到端机器学习框架,集成数据处理全流程
- 在铜数据集上准确预测配位数和键长,支持有监督与无监督模型
- 通过Jupyter界面降低使用门槛,适合各水平研究者
X射线吸收谱(XAS)是研究材料电子与结构特性的强大技术。随着同步辐射设施的发展,XAS数据量和复杂度迅速增长,亟需高效计算工具。为此,我们提出XASDAML——一个基于机器学习的灵活框架,将光谱与结构描述符的数据集构建、数据筛选、机器学习建模、预测及模型评估整合为统一平台。同时支持主成分分析、聚类等统计方法,挖掘大规模数据中的潜在模式。各模块独立运行,便于更新迭代。平台通过Jupyter Notebook提供友好界面,降低使用门槛。在铜数据集上的应用表明,该框架能高效处理复杂数据,支持多种机器学习模型,生成谱图,准确预测配位数与键长,并提供全面的结构描述符统计。其成功实现了XAS与机器学习的无缝集成,显著降低新用户入门难度。
原文摘要 · Abstract (English)
X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron radiation facilities, there is an increasing demand for advanced computational tools capable of efficiently analyzing large-scale data. To address these needs, we introduce XASDAML,a flexible, machine learning based framework that integrates the entire data-processing workflow-including dataset construction for spectra and structural descriptors, data filtering, ML modeling, prediction, and model evaluation-into a unified platform. Additionally, it supports comprehensive statistical analysis, leveraging methods such as principal component analysis and clustering to reveal potential patterns and relationships within large datasets. Each module operates independently, allowing users to modify or upgrade modules in response to evolving research needs or technological advances. Moreover, the platform provides a user-friendly interface via Jupyter Notebook, making it accessible to researchers at varying levels of expertise. The versatility and effectiveness of XASDAML are exemplified by its application to a copper dataset, where it efficiently manages large and complex data, supports both supervised and unsupervised machine learning models, provides comprehensive statistics for structural descriptors, generates spectral plots, and accurately predicts coordination numbers and bond lengths. Furthermore, the platform streamlining the integration of XAS with machine learning and lowering the barriers to entry for new users.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。