通过晶体对称性增强编码,提升无机材料生成的准确性和效率。
A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions

- 基于晶格对称性设计填充策略,优化结构编码
- 在质子导体数据上重建准确率提升5.3%,生成新稳定材料比例提高63.5%
- 适用于新材料发现,尤其适合需要高精度生成的场景
通过生成模型设计新型无机材料仍是材料科学的重要挑战,源于无机结构在广阔化学组成和结构空间中的复杂性与多样性。庞大的组合空间要求创新的AI驱动方法以克服生成准确性和效率的限制。为此,我们提出一种新方法,通过领域特定的对称性感知表示重新定义无机材料的编码与生成。核心是利用晶体对称性信息的新型填充技术,将威克夫位置长度感知填充融入编码器架构,实现更鲁棒的材料表征。该对称性驱动增强使深度学习模型能以更高准确率和计算效率生成稳定且此前未见的无机结构。此外,我们构建了端到端系统,结合机器学习生成模型与稳定性分析,实现从初始数据到验证输出的无缝生成。该流程在perov-5数据集上相比基线模型,生成新稳定无机材料数量增加63.5%,在质子导体数据上重建准确率提升5.3%。
原文摘要 · Abstract (English)
Designing novel inorganic materials through generative models remains an important challenge for material science, driven by the complexity and diversity of inorganic structures across expansive chemical compositions and structural landscape. The vast combinatorial space of inorganic compounds demands innovative, AI-driven approaches to overcome limitations in generative accuracy and efficiency. To address this, we introduce a novel method that redefines the encoding and generation of inorganic materials by utilizing domain-specific symmetry-aware representation. Our approach not only refines the representation of intricate inorganic structures but also contributes to the field of material discovery by enhancing the precision and stability of generated candidates. Central to our methodology is a novel padding technique that exploits crystal symmetry information to enhance the encoding process. By integrating Wyckoff position length-aware padding into an encoder architecture, we achieve a more robust informed representation of inorganic materials. This symmetry-driven enhancement improves deep learning models to generate stable, previously unexplored inorganic structures with superior accuracy and computational efficiency. Furthermore, we introduce an end-to-end system that leverages the machine learning potential models to seamlessly generate novel, even those unseen in the training data, and stable inorganic materials from initial data to validated output. This pipeline integrates advanced generative models with stability analysis, marking a significant leap forward in the automated exploration and design of next-generation inorganic materials. Our method improved reconstruction accuracy 5.3% in proton conductor data, and generated 63.5% more novel stable inorganic material to baseline model on the perov-5 dataset.
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