arXiv:2606.00451cs.CL2026-06

用可执行代码评估蛋白质结构问答,发现模型能力有关键阈值。

ProtStructQA: A Denotation Threshold in Protein Structural Reasoning

论文配图:ProtStructQA: A Denotation Threshold in Protein Structural Reasoning
图 1 · 摘自论文原文
  • 问题由隐藏的领域语言程序生成,答案通过执行程序获得。
  • 1.7B以下模型需工具辅助,4B以上模型用思维链效果最佳。
  • 适合研究大模型在三维生物结构推理中的能力边界。

蛋白质语言系统常以生成合理生物学文本作为评价标准,但结构问题具有更精确的语义——它指向三维坐标系中的具体测量值。本文提出 ProtStructQA,一个可执行的蛋白质结构问答基准,每个自然语言问题源自隐藏的类型化领域特定语言(DSL)程序,答案通过在 AlphaFold 预测结构上执行该程序获得。ProtStructQA 发布了 382.2K 个问题,涵盖置信度、距离、预测对齐误差(PAE)、溶剂暴露、二级结构、拓扑和接触等,包含 330K 个活跃基准(来自 10,000 个蛋白质,四种物种)与 52.2K 个硬负样本鲁棒性测试集。未经过微调,我们评估了从 0.6B 到 8B 的 Qwen3 模型在直接提示、思维链、语法约束可执行投票、带思维链的可执行投票以及多轮 ReAct 式工具使用下的表现,并复现了 Gemma-3-1B 与 Gemma-3-12B 的主要发现。结果显示,在 Qwen3-1.7B 与 4B 之间存在能力依赖的可执行指称阈值:低于此阈值时,工具驱动的 ReAct 策略占优,因模型常无法生成可执行指称;高于此阈值后,思维链由有害转为显著有益,成为多数数据集上的最优策略。解析失败与家族级分析表明,该阈值标志着语言从不可解析到可执行结构指称的转变,而语法与执行对 PAE 和二级结构查询仍具选择性价值。ProtStructQA 将科学问答重构为从语言到测量的编译过程,提供了一个诊断模型将词语映射为可执行三维结构测量的能力测试平台。

原文摘要 · Abstract (English)

Protein-language systems are often evaluated by whether they generate plausible biological text, but a structural question has a sharper semantics: it denotes a measurement in a 3D coordinate system. We introduce ProtStructQA, an executable benchmark for protein structural question answering in which each natural-language question is generated from a hidden typed domain-specific language (DSL) program and the answer is obtained by executing that program on an AlphaFold-predicted structure. ProtStructQA releases 382.2K questions covering confidence, distances, predicted aligned error (PAE), solvent exposure, secondary structure, topology and contacts, and held-out compositions: a 330K active benchmark over 10K proteins from four species, plus a 52.2K hard-negative robustness pool. Without fine-tuning, we evaluate Qwen3 models from 0.6B to 8B under direct prompting, chain-of-thought, grammar-constrained executable voting, executable voting with chain-of-thought, and multi-turn ReAct-style tool use, and replicate the headline finding on Gemma-3-1B and Gemma-3-12B. We find a capability-dependent denotation threshold between Qwen3-1.7B and Qwen3-4B: below it, tool-mediated ReAct dominates because models often fail to produce executable denotations; above it, chain-of-thought flips from mostly harmful to strongly beneficial and becomes the strongest strategy on most splits. Parse-failure and family-level analyses show that the threshold is a transition from unparseable language to executable structural denotation, while grammar and execution remain selectively valuable for PAE and secondary-structure queries. ProtStructQA reframes scientific QA as compilation from language to measurement and provides a diagnostic testbed for when language models can map words to executable 3D structural measurements.

蛋白质结构大模型评测可执行推理思维链

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