arXiv:2607.07708cs.CLcs.AI2026-07被引 1

用可解释的结构推理模型,提升蛋白质、分子和材料的性质预测准确率。

Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning

论文配图:Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning
图 1 · 摘自论文原文
  • 将结构信息转化为可推理的语义单元,实现跨领域的结构原生推理
  • 在低相似度蛋白预测中F1值从0.42提升至0.55,小分子逆合成准确率达0.72
  • 生成可追踪的推理链条,适合需要透明机制的研究者使用

结构-性质关系是生物学、化学和材料科学的基础,功能、反应性和物理响应源于空间、化学与周期性组织。解析此类关系需结合科学原理与物理约束,从立体化学、键合到对称性、能量和周期秩序。然而,将人工智能应用于该过程面临表示与推理的双重挑战:模型必须保留领域原生结构信息,并在这些约束下展示证据如何支持预测。本文提出SciReasoner,一种跨蛋白质、小分子和无机晶体的多模态科学基础模型,用于原生结构推理。它将坐标、拓扑与周期连接离散化为统一的结构感知词汇表,使结构标记成为推理中的可定位证据单元。在同源控制的基因本体预测中,对低同源及孤儿类蛋白的细胞组分注释,$F_{ ext{max}}$ 从0.42提升至0.55;在化学领域,单步逆合成准确率由0.63升至0.72,同时生成片段断开与前体验证轨迹;在材料科学中,其表示能区分元素与化合物相态,并解析高/低带隙区域。在86个基准测试中,有67项达到当前最优性能。双盲专家评估显示,其推理轨迹在98%情况下优于或至少相当于前沿大语言模型。通过将结构作为受科学约束推理的可检视基底,SciReasoner实现了准确预测与可解释科学推断的统一。

原文摘要 · Abstract (English)

Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization. Mechanistically explaining these relationships requires interpreting structural evidence through scientific principles and physical constraints, from stereochemistry and bonding to symmetry, energetics and periodic order. However, applying artificial intelligence to this process presents a joint challenge of representation and reasoning: models must preserve domain-native structural information while showing how specific evidence supports predictions under these constraints. Here we introduce SciReasoner, a multimodal scientific foundation model for native structural reasoning across proteins, small molecules and inorganic crystals. SciReasoner discretizes coordinates, topologies and periodic connectivities into a unified structure-aware vocabulary, treating structural tokens as addressable evidence units during reasoning. In homology-controlled Gene Ontology prediction, SciReasoner improves Cellular Component annotation for low-homology and orphan-like proteins, increasing $F_{\max}$ from 0.42 to 0.55. In chemistry, it raises single-step retrosynthesis accuracy from 0.63 to 0.72 while generating fragment-level disconnection and precursor-verification traces. In materials science, its representations separate elemental and compound phases and resolve high- and low-band-gap regimes. Across 86 benchmarks, SciReasoner achieves state-of-the-art performance on 67 tasks. Double-blind expert evaluation rates its reasoning traces as preferred or at least comparable to those of a frontier large language model in 98% of cases. By making structure an inspectable substrate for reasoning under scientific constraints, SciReasoner connects accurate prediction with interpretable scientific inference.

结构推理多领域建模可解释AI生物物理

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