用构象生成新模型,让线性聚合物设计更精准。
A Conformation-Centric Generative Foundation Model for Linear Polymer Modeling and Design
- 以重复单元局部构象为单位,通过掩码自回归建模生成整体构象。
- 在多个下游任务中超越现有方法,提升聚合物设计性能。
- 适合材料研发、高分子模拟方向的研究者使用。
线性聚合物是由单体共价连接形成的长链大分子,广泛应用于各类技术并不可或缺。尽管深度学习正推动聚合物科学进步,但现有方法通常仅用单体级描述符表示整个聚合物,忽略了构象所蕴含的全局结构信息,限制了实际表现。此外,该领域仍缺乏能支持多种下游任务的专用基础模型,严重制约发展。为此,我们提出PolyConFM,一种面向线性聚合物建模与设计的构象中心生成预训练基础模型。鉴于每个线性聚合物本质上是连续链,其构象可自然分解为一系列局部构象(即重复单元的构象),我们采用条件生成范式预训练PolyConFM,通过掩码自回归(MAR)建模重构这些局部构象,并进一步生成其取向变换以恢复对应聚合物构象。同时,我们利用分子动力学模拟构建线性聚合物构象数据集,缓解数据稀疏问题,从而实现构象中心预训练。实验表明,PolyConFM在多个下游任务中持续优于代表性专用方法,为线性聚合物研究提供了强大工具。
原文摘要 · Abstract (English)
Linear polymers, macromolecules formed from monomers covalently bonded into continuous chains, underpin countless technologies and are indispensable to modern life. While deep learning is advancing polymer science, existing methods typically represent the whole linear polymer solely through monomer-level descriptors, overlooking the global structural information inherent in polymer conformations, which ultimately limits their practical performance. Moreover, this important field still lacks a dedicated foundation model that can effectively support diverse downstream tasks, thereby severely constraining progress. To address these challenges, we introduce PolyConFM, a foundation model tailored for modeling and designing linear polymers through conformation-centric generative pretraining. Recognizing that each linear polymer is essentially a continuous chain whose conformation can be naturally decomposed into a sequence of local conformations (i.e., those of its repeating units), we pretrain PolyConFM under the conditional generation paradigm, reconstructing these local conformations via masked autoregressive (MAR) modeling and further generating their orientation transformations to recover the corresponding polymer conformation. Meanwhile, we construct a linear polymer conformation dataset via molecular dynamics simulations to mitigate data sparsity, thereby enabling conformation-centric pretraining. Experiments demonstrate that PolyConFM consistently outperforms representative task-specific methods across diverse downstream tasks, thereby equipping polymer science with a powerful tool targeting linear polymers.
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