用预训练语言模型直接从文字描述预测半导体带隙,准确率达0.25eV以内。
Text to Band Gap: Pre-trained Language Models as Encoders for Semiconductor Band Gap Prediction
- 用文本描述直接输入语言模型,无需人工特征工程或结构编码。
- 不同模型预测误差在0.25-0.33eV间,最大精度达MAE 0.248eV。
- 小参数模型如MatSciBERT表现接近大模型,凸显领域预训练价值。
我们研究了基于Transformer的语言模型(包括RoBERTa、T5、Llama-3和MatSciBERT),直接从材料的文本描述中预测半导体带隙。输入包含化学组成、晶系、空间群及其他结构与电子特性。相比传统机器学习需大量特征工程,或图神经网络依赖原子坐标构建图结构,这些预训练语言模型可直接处理自然语言文本,省去手动预处理。材料描述采用两种格式:统一模板的结构化字符串,以及通过ChatGPT生成的自然语言叙事。各模型均附加自定义回归头并微调用于带隙预测任务。不同架构与参数规模的语言模型均能从人类可读文本中准确预测带隙,平均绝对误差(MAE)为0.25–0.33 eV,证明该方法在科学回归任务中的有效性。微调后的Llama-3(12亿参数)达到最优性能(MAE 0.248 eV,R² 0.891)。MatSciBERT(1.1亿参数)在材料科学文献上预训练,表现相当(MAE 0.288 eV,R² 0.871),体现领域预训练的重要性。注意力分析显示,两类模型聚焦成分与自旋特征,弱化几何信息,说明文本难以捕捉空间结构。结果表明,预训练语言模型可有效从文本中提取复杂特征-性质关系。
原文摘要 · Abstract (English)
We investigate transformer-based language models, including RoBERTa, T5, Llama-3, and MatSciBERT, for predicting the band gaps of semiconductor materials directly from textual descriptions. The inputs encode key material features, such as chemical composition, crystal system, space group, and other structural and electronic properties. Unlike shallow machine learning models, which require extensive feature engineering, or Graph Neural Networks, which rely on graph representations derived from atomic coordinates, pretrained language models can process textual inputs directly, eliminating the need for manual feature preprocessing or structure-based encoding. Material descriptions were constructed in two formats: structured strings with a consistent template and natural language narratives generated via the ChatGPT API. Each model was augmented with a custom regression head and finetuned for band gap prediction task. Language models of different architectures and parameter sizes were all able to predict band gaps from human-readable text with strong accuracy, achieving MAEs in the range of 0.25-0.33 eV, highlighting the success of this approach for scientific regression tasks. Finetuned Llama-3, with 1.2 billion parameters, achieved the highest accuracy (MAE 0.248 eV, R2 0.891). MatSciBERT, pretrained on materials science literature, reached comparable performance (MAE 0.288 eV, R2 0.871) with significantly fewer parameters (110 million), emphasizing the importance of domain-specific pretraining. Attention analysis shows that both models selectively focus on compositional and spin-related features while de-emphasizing geometric features, reflecting the difficulty of capturing spatial information from text. These results establish that pretrained language models can effectively extract complex feature-property relationships from textual material descriptions.
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