用新型拓扑交互机制,统一建模多尺度孔材料结构与性能关系。
Interaction Topological Transformer for Multiscale Learning in Porous Materials
- 基于新拓扑交互机制,捕捉材料从原子到网络的多尺度信息。
- 在60万无标签结构上预训练后,实现吸附、传输等性能的高精度预测。
- 适合需要跨材料家族泛化的结构-性能建模研究者使用。
多孔材料具有丰富的结构多样性,在气体存储、分离和催化中具有关键应用。然而,其结构-性能关系具有多尺度特性,性能由局部化学环境与全局孔道拓扑共同决定。这一复杂性,加之标注数据稀疏且分布不均,限制了模型在不同材料族间的泛化能力。本文提出交互拓扑变换器(ITT),一种统一的数据高效框架,利用新型交互拓扑捕捉材料在结构、元素、原子及成对元素层面的多尺度信息。ITT提取反映复合组成与关系结构的尺度感知特征,并通过内置的Transformer架构实现跨尺度联合推理。采用两阶段训练策略:先在60万条无标签结构上进行自监督预训练,再进行监督微调。该方法在吸附、传输和稳定性等性质预测上达到当前最优水平,兼具高精度与可迁移性,为结构与化学多样性的多孔材料学习引导发现提供了原理性强且可扩展的路径。
原文摘要 · Abstract (English)
Porous materials exhibit vast structural diversity and support critical applications in gas storage, separations, and catalysis. However, predictive modeling remains challenging due to the multiscale nature of structure-property relationships, where performance is governed by both local chemical environments and global pore-network topology. These complexities, combined with sparse and unevenly distributed labeled data, hinder generalization across material families. We propose the Interaction Topological Transformer (ITT), a unified data-efficient framework that leverages novel interaction topology to capture materials information across multiple scales and multiple levels, including structural, elemental, atomic, and pairwise-elemental organization. ITT extracts scale-aware features that reflect both compositional and relational structure within complex porous frameworks, and integrates them through a built-in Transformer architecture that supports joint reasoning across scales. Trained using a two-stage strategy, i.e., self-supervised pretraining on 0.6 million unlabeled structures followed by supervised fine-tuning, ITT achieves state-of-the-art, accurate, and transferable predictions for adsorption, transport, and stability properties. This framework provides a principled and scalable path for learning-guided discovery in structurally and chemically diverse porous materials.
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