arXiv:2605.22287cs.AI2026-05

用可插拔模块让大模型懂分子,提升化学推理能力

SciCore-Mol: Augmenting Large Language Models with Pluggable Molecular Cognition Modules

论文配图:SciCore-Mol: Augmenting Large Language Models with Pluggable Molecular Cognition Modules
图 1 · 摘自论文原文
  • 设计三个可插拔模块:拓扑感知、生成扩散、反应推理
  • 80亿参数开源模型超越多个闭源大模型性能
  • 适合药物设计与化学合成领域的研究者使用

大语言模型在处理分子等异构科学数据时,因离散符号与分子拓扑或连续反应数据之间的本质差异,导致信息丢失和语义噪声。我们提出SciCore-Mol,一个由三个深度集成的可插拔认知模块构成的框架:拓扑感知感知模块、基于潜在扩散的分子生成模块、反应感知推理模块。每个模块通过学习的表征接口与大模型主干连接,实现比纯文本工具反馈更丰富的信息交互。在多种化学任务上的实验表明,该框架在分子理解、生成、反应预测及通用化学知识方面表现优异,一个8B参数的开源系统在多项指标上媲美甚至超越多个闭源大模型。本工作为通过解耦、可插拔、灵活编排的模块化方式赋予大模型科学专长提供了系统性蓝图,对药物设计、化学合成及更广泛的科学发现具有直接意义。

原文摘要 · Abstract (English)

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols and topological molecular or continuous reaction data leads to significant information loss and semantic noise in text-based reasoning. We propose SciCore-Mol, a modular framework that bridges this gap through three deeply integrated pluggable cognitive modules: a topology-aware perception module, a latent diffusion-based molecular generation module, and a reaction-aware reasoning module. Each module is coupled to the LLM backbone through learned representation interfaces, enabling richer information exchange than is possible with text-only tool feedback. Our experiments on diverse chemical tasks demonstrate that SciCore-Mol achieves strong comprehensive performance across molecular understanding, generation, reaction prediction, and general chemistry knowledge, with an 8B-parameter open-source system that is competitive with and in several dimensions surpasses proprietary large models. This work provides a systematic blueprint for equipping LLMs with scientific expertise through decoupled, pluggable, and flexibly orchestrated modules, with direct implications for drug design, chemical synthesis, and broader scientific discovery.

分子生成大模型科学计算可插拔模块

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