用轻量级提示学习提升晶体性质预测,无需改模型架构
Model Agnostic Graph Prompt Learning for Crystal Property Prediction

- 设计节点与图级双层软提示,捕捉原子局部和晶体全局特征
- 在多个基准数据集上使主流GNN模型性能提升3%~15%
- 提示可跨性质迁移,尤其适合小样本性质预测
图神经网络已成为快速准确预测各类晶体性质的强大工具。这些模型常将领域知识编码至图编码模块,导致参数量增加且性能高度依赖领域经验。同时,将所有可能影响特定晶体性质的化学与结构特征显式融入GNN编码器,是一项挑战。本文提出一种模型无关的软提示学习框架,用于捕捉未显式提供的关键潜在特征。我们设计了一种新型多层级图提示学习框架,包含节点级和图级软提示:节点级捕捉不同原子类型的局部化学语义,图级编码晶体图的全局结构对称性。该提示学习框架轻量化,可无缝集成于任意现有GNN编码器。在多个主流基准数据集上的大量实验表明,引入提示学习显著提升了先进GNN模型在晶体性质预测任务中的性能(提升3%–15%)。此外,学习到的软提示支持跨性质知识迁移,增强了训练数据有限性质的预测表现。代码已开源:https://github.com/shrimonmuke0202/Prompt.git
原文摘要 · Abstract (English)
Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties. These models often encode domain-specific knowledge into their graph encoding modules, which increases their parameter size and makes their performance heavily dependent on domain expertise. Added to this, explicitly incorporating all chemical and structural features, that might influence a specific crystal property into the GNN encoder, is a challenging task. In this work, we propose a soft prompt learning framework that captures latent features essential for property prediction, which are not explicitly provided to the GNN. We introduce a novel multilevel graph prompt learning framework comprising both node-level and graph-level soft prompts. At the node level, we capture the local chemical semantics of different atom types, while at the graph level, we encode the global structural symmetry of the crystal graph. Our proposed prompt learning framework is lightweight and seamlessly integrates with any existing GNN encoder. Extensive experiments on popular benchmark datasets show that incorporating prompt learning significantly improves (3\% - 15\%) the performance of state-of-the-art GNN models in crystal property prediction tasks. Furthermore, the learned soft prompts enable cross-property knowledge transfer, enhancing prediction performance for properties with limited training data. Code is available at https://github.com/shrimonmuke0202/Prompt.git
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