cs.AI updates on arXiv.org 07月03日 12:07
XxaCT-NN: Structure Agnostic Multimodal Learning for Materials Science
index_new5.html
../../../zaker_core/zaker_tpl_static/wap/tpl_guoji1.html

 

本文提出一种基于元素组成和X射线衍射的多模态框架,无需晶体结构输入,通过Alexandria数据集训练,实现快速收敛,提高准确性和表征质量,为材料科学结构无关的基础模型提供新路径。

arXiv:2507.01054v1 Announce Type: cross Abstract: Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic structures are often unknown or difficult to obtain. We propose a scalable multimodal framework that learns directly from elemental composition and X-ray diffraction (XRD) -- two of the more available modalities in experimental workflows without requiring crystal structure input. Our architecture integrates modality-specific encoders with a cross-attention fusion module and is trained on the 5-million-sample Alexandria dataset. We present masked XRD modeling (MXM), and apply MXM and contrastive alignment as self-supervised pretraining strategies. Pretraining yields faster convergence (up to 4.2x speedup) and improves both accuracy and representation quality. We further demonstrate that multimodal performance scales more favorably with dataset size than unimodal baselines, with gains compounding at larger data regimes. Our results establish a path toward structure-free, experimentally grounded foundation models for materials science.

Fish AI Reader

Fish AI Reader

AI辅助创作,多种专业模板,深度分析,高质量内容生成。从观点提取到深度思考,FishAI为您提供全方位的创作支持。新版本引入自定义参数,让您的创作更加个性化和精准。

FishAI

FishAI

鱼阅,AI 时代的下一个智能信息助手,助你摆脱信息焦虑

联系邮箱 441953276@qq.com

相关标签

材料发现 多模态框架 X射线衍射 结构无关
相关文章