Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 2605.29446

CrystalXRD-Bench: Benchmarking Vision-Language Models for XRD Peak Indexing Across Diverse Crystalline Materials

Chengliang Xu·Xiaogang Li·Peiyao Xiao·Beng Wang·Hu Wei·Bing Zhao
View original source ↗Read source document ↗Export metadata ↓

Abstract

Miller-index identification from powder XRD patterns requires capabilities untested by existing multimodal benchmarks: the model must read a narrow peak location from a rendered scientific curve and then connect that observation to multi-step crystallographic reasoning. We introduce CrystalXRD-Bench, a 250-sample benchmark built from 10 public crystallographic databases for a single task: recover the full set of HKLs contributing to the highest-intensity peak in an XRD pattern. Each sample pairs the rendered XRD image with the source CIF text and chemical formula, so visual extraction errors and reasoning errors can be examined side by side. We evaluate seven vision-language models. The best Jaccard score is 0.5888 (GPT-5.4) with an exact-match rate of 37.6%, yet six of seven models remain below Jaccard 0.50; the task is far from solved. Error patterns vary systematically: double-peak cases are especially brittle, recall-heavy models gain coverage by over-predicting HKLs, and access to CIF text does not close the gap in crystallographic calculation. Alongside model rankings, the benchmark identifies the conditions under which current VLMs fail on quantitative scientific figures. All data and evaluation code will be publicly available.

Explore related subjects

cs.AI

Keep this discovery

BibTeXRIS

Chengliang Xu, Xiaogang Li, Peiyao Xiao, Beng Wang, Hu Wei, Bing Zhao. 2026-05-28. CrystalXRD-Bench: Benchmarking Vision-Language Models for XRD Peak Indexing Across Diverse Crystalline Materials. https://arxiv.org/abs/2605.29446

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Decoupling Readiness from Release for Tail-Aware Scheduling of Agentic LLM Workflows

Agentic LLM workflows consist of sequences of model turns interleaved with tool interactions, so their end-to-end completion time depends not only on inference speed but also on when ready turns are released. Most runtimes release each turn immediately upon readiness. Under contention, this eager release policy can accumulate released but unfinished work; once submitted, those turns can no longer be reordered by the workflow-level policy, increasing tail latency. We present a tail-risk-aware turn release scheduling method that jointly decides which ready turn to release next and how much released but unfinished work to maintain. The method uses a mean--Conditional Value-at-Risk (CVaR) objective to capture the evolving tail risk of unfinished workflows, incorporates online estimates of turn work when prioritizing ready turns, and adapts the released work budget to observed queue pressure. We evaluate the method using real agent execution traces from software engineering tasks across multiple LLMs and workflow arrival rates. The method performs comparably to eager release under light load and substantially reduces the P95 of workflow flow time under contention, achieving up to a \(3.50\times\) speedup.

cs.AI↗
arXiv2026

Demystifying the Privacy-Utility Trade-off in LLM Interactions

The integration of Large Language Models into daily tasks relies on context-rich instructions, inevitably exposing sensitive user information. Current privacy-preserving methods typically employ context-agnostic static rules, causing severe utility degradation. However, the specific mechanisms governing how sanitization impacts downstream performance remain largely underexplored. To address this, we conduct a systematic analysis to deconstruct the privacy-utility trade-off, uncovering three underlying mechanisms: (1) Context-Dependent Utility, which first establishes when to sanitize by revealing that data value shifts from critical constraints to dispensable noise based on user intent; (2) Strategic Adaptation, which subsequently determines how to sanitize by dictating that the choice between removal and replacement depends on the task's reliance on factual integrity versus structural coherence; and (3) Combinatorial Interplay, which finally extends the protection scope by demonstrating that attributes form a semantic web of synergistic dependencies or antagonistic redundancies. Guided by these insights, we introduce an intent-driven local protection framework. By distilling a lightweight model Veilmind-4B to drive a dynamic extraction-sanitization-restoration pipeline, our approach reaches a low-leakage privacy point while preserving substantially higher response utility than existing privacy-oriented baselines, advancing the privacy-utility trade-off toward the Pareto frontier.

cs.AI↗
arXiv2026

Defining AI Agents: A Compendium of Criteria, Metrics, and Benchmarks

The term agent in artificial intelligence lacks a standard definition, complicating the evaluation, comparison, and reproducibility of AI agent research. We address this ambiguity through a survey organized around five dimensions of agenticness: environmental interaction, learning and adaptation, autonomy, goal-directed behavior, and temporal coherence. For each dimension, we examine how the underlying capability has been conceptualized across prior work and synthesize the metrics, benchmarks, and evaluation frameworks used to assess it. This review provides a structured account of the current landscape of agent evaluation, highlighting both established approaches and areas where evaluation remains limited or inconsistent. We additionally introduce the Agent Compendium, a public-facing digital resource that organizes and extends the evaluation methods identified through this review. Together, the survey and compendium provide a common structure for evaluating and comparing agent capabilities across AI systems, supporting more reproducible research, clearer communication, and more systematic study of artificial agents.

cs.AI↗