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arXiv 提交日期: 2026-07-08
📄 Abstract - Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning

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.

顶级标签: machine learning multi-modal scientific reasoning
详细标签: structure-property scientific foundation model reasoning trace benchmark performance interdisciplinary 或 搜索:

基于深层原生结构推理的准确、跨学科且透明的结构-性质理解 / Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning


1️⃣ 一句话总结

本文提出了一种名为SciReasoner的多模态科学基础模型,通过将分子和晶体的空间、化学与周期性结构转化为统一的、可寻址的结构化词汇,使AI能够像科学家一样基于物理和化学约束进行推理,从而在蛋白质功能预测、化学逆合成分析和材料性能判别等跨学科任务中显著提升准确率,且其推理过程透明、可解释,优于现有前沿AI系统。

源自 arXiv: 2607.07708