用语言模型逆向设计金属有机框架的连接体,实现可合成材料的精准生成。
A chemical language model for reticular materials design
- 基于分子构建块的化学语言模型,按模块化逻辑生成连接体。
- 成功复现已知MOFs并提出首个无实验记录的候选材料CU-525。
- 适合材料设计、化学信息学及自动化合成研究者参考。
网状化学已促成数万种金属有机框架(MOFs)的合成,但新材料发现仍依赖直觉引导的连接体设计与反复实验。因此,研究人员仅探索了网状材料庞大化学空间的一小部分,限制了具有特定性能框架的系统性发现。本文提出Nexerra-R1,一种基于构建块的化学语言模型,通过靶向生成有机连接体实现网状化学的逆向设计。该模型不直接生成完整框架,而是在分子构建块层面操作,保持网状合成的模块化逻辑。支持无约束生成低连接度连接体,以及在预定义节点和拓扑结构下生成对称多齿骨架。进一步结合流引导分布目标调控,引导生成过程向应用相关目标推进,同时保证化学合理性与组装可行性。生成的连接体被组装为三维框架并经结构优化,形成可实验合成的候选材料。利用Nexerra-R1,我们验证了该策略:复现已知MOFs,并提出一个此前未报道的框架CU-525,完全在计算机中生成。这些结果建立了一种通用的网状材料逆向设计范式,使可控化学语言建模能够直接将计算设计转化为可合成框架。
原文摘要 · Abstract (English)
Reticular chemistry has enabled the synthesis of tens of thousands of metal-organic frameworks (MOFs), yet the discovery of new materials still relies largely on intuition-driven linker design and iterative experimentation. As a result, researchers explore only a small fraction of the vast chemical space accessible to reticular materials, limiting the systematic discovery of frameworks with targeted properties. Here, we introduce Nexerra-R1, a building-block chemical language model that enables inverse design in reticular chemistry through the targeted generation of organic linkers. Rather than generating complete frameworks directly, Nexerra-R1 operates at the level of molecular building blocks, preserving the modular logic that underpins reticular synthesis. The model supports both unconstrained generation of low-connectivity linkers and scaffold-constrained design of symmetric multidentate motifs compatible with predefined nodes and topologies. We further combine linker generation with flow-guided distributional targeting to steer the generative process toward application-relevant objectives while maintaining chemical validity and assembly feasibility. The generated linkers are subsequently assembled into three-dimensional frameworks and are structurally optimized to produce candidate materials compatible with experimental synthesis. Using Nexerra-R1, we validate this strategy by rediscovering known MOFs and by proposing the experimental synthesis of a previously unreported framework, CU-525, generated entirely in silico. Together, these results establish a general inverse-design paradigm for reticular materials in which controllable chemical language modelling enables the direct translation from computational design to synthesizable frameworks.
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