AutoXRD: Autonomous LLM Agents and Comprehensive Evaluation for Powder Diffraction Analysis

arXiv:2609.00070 · cond-mat.mtrl-sci, cs.AI · Submitted 2026-08-30 · Read on arXiv

cond-mat.mtrl-sci, cs.AI

Submitted: 2026-08-30

Updated: 2026-08-30

Project page: https://stephen-smj.github.io/AutoXRD

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

Terminology

• Benchmark — 10× in this paper · explained in 2 episodes
• Ablation — 4× in this paper · explained in 1 episode
• Trace — 4× in this paper · explained in 2 episodes
• Iterative Refinement — 3× in this paper · explained in 3 episodes
• Accuracy — 2× in this paper · explained in 1 episode
• Alignment — 2× in this paper · explained in 1 episode
• Calibration — 2× in this paper · explained in 7 episodes
• Failure Modes — 2× in this paper · explained in 3 episodes
• Provenance — 2× in this paper · explained in 3 episodes
• Verification — 2× in this paper · explained in 2 episodes
• Abstraction — 1× in this paper · explained in 1 episode
• Admissibility — 1× in this paper · explained in 2 episodes
• Aggregation — 1× in this paper · explained in 1 episode
• Core — 1× in this paper · explained in 2 episodes
• Crystallography Open Database — 1× in this paper
• Distillation — 1× in this paper · explained in 2 episodes
• Knowledge Graph — 1× in this paper · explained in 7 episodes
• LLM judge — 1× in this paper · explained in 2 episodes
• Large Language Model (LLM) — 1× in this paper · explained in 3 episodes
• Physical Constraints — 1× in this paper · explained in 7 episodes
• Reinforcement Learning — 1× in this paper · explained in 4 episodes

Sources

• Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis
• Rongzai agent: A Large Language Model-Based Autonomous Assistant for Rietveld Refinement of Neutron Diffraction Data
• The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery
• NLP Evaluation in trouble: On the Need to Measure LLM Data Contamination for each Benchmark
• Fantastic Scientific Agents and How to Build Them: AgentBuild for Rietveld Refinement
• DSAEval: Evaluating Data Science Agents on a Wide Range of Real-World Data Science Problems
• MatDiffract: A Material-Informed Automated Analysis Platform for X-ray Powder Diffraction
• Automated multiphase identification and refinement in powder diffraction using mismatch-tolerant machine learning

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