arXiv subjects

Fazhi Qi

Publications and source records attributed to Fazhi Qi.

7 recordsLinked to original sources

arXiv2026

MatDiffract: A Material-Informed Automated Analysis Platform for X-ray Powder Diffraction

High-throughput experimentation and self-driving laboratories are drastically accelerating materials discovery, yet automated interpretation of X-ray powder diffraction (XRPD) data remains a critical rate-limiting step. Conventional search-match workflows rely heavily on expert manual intervention, while pure data-driven machine learning approaches suffer from limited generalizability across chemical systems and lack rigorous crystallographic interpretability. Here we present MatDiffract, a material-informed automated analysis platform for high-throughput XRPD characterization. Built on a first-principles density functional theory (DFT)-derived inorganic crystal structure database, Atomly, MatDiffract constructs a perturbation-augmented simulated diffraction database, embeds multi-scale diffraction features into indexable vectors, and integrates hierarchical vector retrieval with full-pattern fitting Rietveld refinement and quantitative phase fitting. Benchmarked on 875 single-phase experimental patterns, the platform achieves 91.3% Top-1 and 97.2% Top-10 identification accuracy after automated refinement. For binary and ternary multiphase mixtures, it delivers 85.0% and 70.0% Top-1 accuracy with mass fraction mean absolute errors as low as 1.2% and 1.8%, respectively. Beyond mere phase labeling, MatDiffract outputs full crystallographic results including refined structural models, fitted profiles, and quantitative compositions within tens of seconds per sample. Its modular vector-based architecture supports seamless incremental expansion to new material systems, providing an end-to-end solution to close the characterization throughput gap for autonomous materials discovery and high-throughput materials development.

cond-mat.mtrl-sci↗

arXiv2026

Data Preservation in High Energy Physics: Global Report 2026

This document summarizes the contributions to the 5th DPHEP workshop March 5-6, 2026, CERN, and reflects the advancements since 2024, as well as future milestones and tendencies. Impressive progress in HEP data preservation is observed. Legacy data revival was showcased through successful reanalysis of archived data using contemporary methods, demonstrating the long-term scientific value of preservation. Sustainability challenges were noted, emphasizing the need for long-term funding and institutional support to maintain data preservation infrastructure, particularly for legacy experiments transitioning to archival modes. Innovative transverse projects display constant progress towards common technologies for a robust and transferrable DP. In particular, there is a clear shift toward automation, with increasing use of AI and machine learning for data curation, metadata extraction, and workflow optimization. Open science momentum is growing, with wider adoption of FAIR principles and open data policies, and experiments committing to public releases.

hep-ex↗

arXiv2026

Rongzai agent: A Large Language Model-Based Autonomous Assistant for Rietveld Refinement of Neutron Diffraction Data

Neutron diffraction (ND) is an indispensable technique for determining atomic positions (especially light elements) and thus serves as a critical probe for revealing microscopic structures in materials science. However, traditional Rietveld refinement of ND data relies heavily on manual operation of specialized software, which is time-consuming, labor-intensive, and highly dependent on user expertise, severely hindering automated analysis. The automation of Rietveld refinement has long been a long-standing and challenging problem in crystallography. To address this challenge, this paper presents the Dr.Sai-Rongzai agent, an autonomous refinement assistant based on a large language model (LLM), a specialist knowledge base, and the GSAS-II refinement engine, achieving for the first time an intelligent refinement that integrates knowledge-driven decision-making. The agent accomplishes a fully automated workflow from natural language task parsing to autonomous decision-making, execution of refinement strategies, and report generation. Evaluation on five representative samples shows that the Rongzai agent achieves lower Rwp values than human specialists on three samples (2.88% vs. 4.42%, 5.06% vs. 5.40%, 7.60% vs. 9.00%), while on the other two samples its results are very close to those of the specialists. The agent is currently deployed at the China Spallation Neutron Source (CSNS) and is open for external user registration, providing an intelligent and user-friendly analytical tool for materials research. This work fully leverages the cutting-edge advantages of LLM, offers a new path to solve the long-standing problem of automated refinement, takes a key step toward intelligent and fully automated crystallographic analysis, and holds great potential to accelerate AI for Science discoveries in neutron-based materials characterization.

cond-mat.mtrl-sci↗

arXiv2026

Dr.Sai: An agentic AI for real-world physics analysis at BESIII

High Energy Physics (HEP) experiments like BESIII produce petabyte-scale data. Extracting physics results requires complex workflows (simulation, reconstruction, statistical analysis, etc.) that traditionally take experts months or years. Current manual methods are labor-intensive, prone to bias, and limit large-scale systematic scans. As data grows, this paradigm slows discovery. Large Language Models (LLMs) offer a solution. Their natural language understanding and code generation capabilities allow them to interpret scientific tasks and integrate with HEP tools (e.g., ROOT, BOSS) to act as an "AI partner" for autonomous analysis. We present Dr.Sai, an LLM-powered multi-agent system that translates natural language into rigorous physics workflows. As validation, Dr.Sai performed large-scale re-measurements of ten J/psi decay branching fractions - without manual coding. It successfully navigated the real BESIII computing environment and produced results matching established benchmarks. The article details Dr.Sai's architecture, the validation results, and performance evaluation. This work provides a blueprint for autonomous discovery, with relevance to other data-intensive fields like astronomy and genomics.

hep-ex↗

arXiv2025

Recommendations for Best Practices for Data Preservation and Open Science in HEP

These recommendations are the result of reflections by scientists and experts who are, or have been, involved in the preservation of high-energy physics data. The work has been done under the umbrella of the Data Lifecycle panel of the International Committee of Future Accelerators (ICFA), drawing on the expertise of a wide range of stakeholders. A key indicator of success in the data preservation efforts is the long-term usability of the data. Experience shows that achieving this requires providing a rich set of information in various forms, which can only be effectively collected and preserved during the period of active data use. The recommendations are intended to be actionable by the indicated actors and specific to the particle physics domain. They cover a wide range of actions, many of which are interdependent. These dependencies are indicated within the recommendations and can be used as a road map to guide implementation efforts. These recommendations are best accessed and viewed through the web application, see https://icfa-data-best-practices.app.cern.ch/

hep-ex↗

arXiv2024

Xiwu: A Basis Flexible and Learnable LLM for High Energy Physics

Large Language Models (LLMs) are undergoing a period of rapid updates and changes, with state-of-the-art (SOTA) model frequently being replaced. When applying LLMs to a specific scientific field, it's challenging to acquire unique domain knowledge while keeping the model itself advanced. To address this challenge, a sophisticated large language model system named as Xiwu has been developed, allowing you switch between the most advanced foundation models and quickly teach the model domain knowledge. In this work, we will report on the best practices for applying LLMs in the field of high-energy physics (HEP), including: a seed fission technology is proposed and some data collection and cleaning tools are developed to quickly obtain domain AI-Ready dataset; a just-in-time learning system is implemented based on the vector store technology; an on-the-fly fine-tuning system has been developed to facilitate rapid training under a specified foundation model. The results show that Xiwu can smoothly switch between foundation models such as LLaMA, Vicuna, ChatGLM and Grok-1. The trained Xiwu model is significantly outperformed the benchmark model on the HEP knowledge question-and-answering and code generation. This strategy significantly enhances the potential for growth of our model's performance, with the hope of surpassing GPT-4 as it evolves with the development of open-source models. This work provides a customized LLM for the field of HEP, while also offering references for applying LLM to other fields, the corresponding codes are available on Github.

hep-ph↗

arXiv2021

Daisy: Data analysis integrated software system for X-ray experiments

Daisy (Data Analysis Integrated Software System) has been designed for the analysis and visualization of the X-ray experiments. To address an extensive range of Chinese radiation facilities community's requirements from purely algorithmic problems to scientific computing infrastructure, Daisy sets up a cloud-native platform to support on-site data analysis services with fast feedback and interaction. The plugs-in based application is convenient to process the expected high throughput data flow in parallel at next-generation facilities such as the High Energy Photon Source (HEPS). The objectives, functionality and architecture of Daisy are described in this article.

hep-ex↗