A self-learning scientific agent for X-ray diffraction

cond-mat.mtrl-sci, cs.AI, cs.LG

Submitted: 2026-10-06

Updated: 2026-10-06

Code: https://github.com/DeltaGanjiang/deltaxrdbench

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Sources

• AI-Driven Structure Refinement of X-ray Diffraction
• AutoXRD: Autonomous LLM Agents and Comprehensive Evaluation for Powder Diffraction Analysis
• Automated multiphase identification and refinement in powder diffraction using mismatch-tolerant machine learning
• Rongzai agent: A Large Language Model-Based Autonomous Assistant for Rietveld Refinement of Neutron Diffraction Data
• Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis
• XMatcher: An Open-Source Framework for X-Ray Diffraction Phase Identification
• XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction
• Memento-Skills: Let Agents Design Agents
• Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling

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