SPM-Bench: Benchmarking Large Language Models for Scanning Probe Microscopy

Existing benchmarks for scientific data analysis evaluate LLMs primarily on code execution or workflow completion, overlooking that scientific analysis serves to support distinct types of scientific claims: hypothesis exploration, statistical inference, mechanistic explanation, each with different assumptions and validity criteria. We introduce SDABench, a benchmark that reorganizes evaluation around six capabilities (descriptive, exploratory, inferential, predictive, causal, and mechanistic) across five domains (Biology, Chemistry, Environment, Geography, Physics). SDABench comprises 527 real-data instances (SDA-Real) and 6000 synthetic instances (SDA-Synth), each in both multiple-choice and open-ended formats, constructed through an automated pipeline. Evaluating 15 representative LLMs, we find that models handle descriptive analysis well but degrade sharply on tasks requiring assumption selection, latent-process modeling, or mechanistic reasoning. SDABench further provides a five-stage error analysis framework that locates where LLMs fail: more advanced models more reliably identify the relevant scope and variables, but still struggle to select appropriate analytical procedures, model variable relationships, and draw valid conclusions.

Large language models (LLMs) are increasingly applied to scientific research, yet existing evaluations often fail to reflect the fine-grained capabilities required in practice. Most benchmarks are manually curated or domain-generic, limiting scalability and alignment with real scientific use cases. In this paper, we propose a new framework named SciCustom to address the problem. It enables the custom construction of benchmarks from large-scale scientific data to evaluate application-specific scientific capabilities in LLMs. SciCustom first organizes scientific knowledge into ontology-grounded knowledge units with controlled granularity and trains a tagger to map large-scale data instances into this knowledge space. Given a custom requirement, relevant knowledge units are identified via voting-based multi-model consensus. These units enable relevance-aware benchmark retrieval via binary search, followed by proxy subset selection and data-grounded benchmark generation for efficient evaluation. Experiments in chemistry and healthcare demonstrate that SciCustom reveals fine-grained differences in LLM scientific capabilities that standard benchmarks overlook, while requiring neither expert annotation nor synthetic question generation. This work provides a scalable and application-aware foundation for benchmarking scientific capabilities in LLMs. The source code is available at https://github.com/yjwtheonly/SciCustom.

We introduce SPUR, a comprehensive benchmark for scientific experimental image perception, understanding, and reasoning, comprising 4,264 question-answering (QA) pairs derived from 1,084 expert-curated images. SPUR features three key innovations: (1) Panel-Level Fine-Grained Perception: evaluating the visual perception of multimodal large language models (MLLMs) across three dimensions (numerical, morphological, and information localization) on six fine-grained panel types; (2) Cross-Panel Relation Understanding: utilizing complex images with an average of 14.3 panels per sample to evaluate MLLMs' ability to decipher intricate cross-panel relations; (3) Expert-Level Reasoning: assessment of qualitative and quantitative reasoning across five experimental paradigms to determine if models can infer conclusions from evidence as human experts do. Comprehensive evaluation of 20 MLLMs and four multimodal Chain-of-Thought (MCoT) methods reveals that current models fall significantly short of the expert-level requirements for scientific image interpretation, underscoring a critical bottleneck in AI for Science (AI4S) research.