cs.AI updates on arXiv.org 07月29日 12:21
Graph Learning Metallic Glass Discovery from Wikipedia
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本文提出一种利用材料网络表示和语言模型进行数据学习的方法,通过图神经网络作为推荐系统,探索新材料关系,以高效合成新型金属材料。

arXiv:2507.19536v1 Announce Type: cross Abstract: Synthesizing new materials efficiently is highly demanded in various research fields. However, this process is usually slow and expensive, especially for metallic glasses, whose formation strongly depends on the optimal combinations of multiple elements to resist crystallization. This constraint renders only several thousands of candidates explored in the vast material space since 1960. Recently, data-driven approaches armed by advanced machine learning techniques provided alternative routes for intelligent materials design. Due to data scarcity and immature material encoding, the conventional tabular data is usually mined by statistical learning algorithms, giving limited model predictability and generalizability. Here, we propose sophisticated data learning from material network representations. The node elements are encoded from the Wikipedia by a language model. Graph neural networks with versatile architectures are designed to serve as recommendation systems to explore hidden relationships among materials. By employing Wikipedia embeddings from different languages, we assess the capability of natural languages in materials design. Our study proposes a new paradigm to harvesting new amorphous materials and beyond with artificial intelligence.

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新材料设计 数据驱动 机器学习 材料网络 图神经网络
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