arXiv:2602.02780cs.AIcs.LG2026-02中稿 · ICML

让大模型根据结构复杂度动态调整推理令牌,减少错误幻觉。

Scaling-Aware Adapter for Structure-Grounded LLM Reasoning

  • 按结构复杂度自适应生成不同大小的图块,突破固定长度瓶颈。
  • 通过几何注意力机制注入显式空间线索,降低结构幻觉率。
  • 适用于蛋白质、分子等异构结构的通用原子级推理任务。

大语言模型(LLMs)正在实现对二维和三维结构的推理,但现有方法仍局限于特定模态,通常通过基于序列的标记化或固定长度查询连接器压缩结构输入。此类架构要么忽略几何定位以缓解结构幻觉,要么造成僵化的模态融合瓶颈,导致过度压缩和次优的结构令牌分配,阻碍通用全原子推理的实现。我们提出Cuttlefish,一种统一的多模态大模型,能够在几何线索基础上进行语言推理,并随结构复杂度扩展模态令牌。首先,尺度感知分块(Scaling-Aware Patching)利用指令条件门控机制在结构图上生成可变大小的分块,根据结构复杂度自适应调整查询令牌预算,缓解固定长度连接器瓶颈。其次,几何定位适配器通过交叉注意力对这些自适应令牌进行优化,将结果模态令牌注入大模型,使显式几何线索暴露于推理过程,减少结构幻觉。在跨学科全原子基准测试中,Cuttlefish表现出卓越的异构结构接地推理性能。代码:github.com/zihao-jing/Cuttlefish。

原文摘要 · Abstract (English)

Large language models (LLMs) are enabling reasoning over 2D and 3D structures, yet existing methods remain modality-specific and typically compress structural inputs through sequence-based tokenization or fixed-length query connectors. Such architectures either omit the geometric grounding requisite for mitigating structural hallucinations, or impose inflexible modality fusion bottlenecks that concurrently over-compress and suboptimally allocate structural tokens, thereby impeding the realization of generalized all-atom reasoning. We introduce Cuttlefish, a unified multimodal LLM that grounds language reasoning in geometric cues while scaling modality tokens with structural complexity. First, Scaling-Aware Patching leverages an instruction-conditioned gating mechanism to generate variable-size patches over structural graphs, adaptively scaling the query token budget with structural complexity to mitigate fixed-length connector bottlenecks. Second, Geometry Grounding Adapter refines these adaptive tokens via cross-attention to modality embeddings and injects the resulting modality tokens into the LLM, exposing explicit geometric cues to reduce structural hallucination. Experiments across interdisciplinary all-atom benchmarks demonstrate that Cuttlefish achieves superior performance in heterogeneous structure-grounded reasoning. Code: github.com/zihao-jing/Cuttlefish.

大模型推理结构建模几何引导分子生成

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