融合晶体图与文本信息,提升材料性质预测精度。
MatMMFuse: Multi-Modal Fusion model for Material Property Prediction
- 用多头注意力融合晶体图与SciBERT文本特征
- 预测原子形成能提升40%(相比CGCNN)和68%(相比SciBERT)
- 零样本迁移性能优,适合小数据工业场景
基于晶体结构图编码的高通量材料性质预测近期取得显著进展。然而,单一模态模型无法充分利用不同表示组合带来的特征空间增强优势。预训练大语言模型(LLMs)可编码大量知识,有助于模型训练;图编码器擅长捕捉局部特征,而文本编码器则能学习全局信息如晶系和晶体对称性。本文提出材料多模态融合模型MatMMFuse,采用多头注意力机制融合晶体图卷积网络(CGCNN)的结构感知嵌入与SciBERT模型的文本嵌入。在Materials Project数据集上端到端训练,结果表明,该模型在四个关键性质——形成能、带隙、能量高于壳层、费米能级——上均优于基线模型。尤其在原子形成能预测上,相较基线CGCNN提升40%,相较SciBERT提升68%。更重要的是,模型在钙钛矿、硫属化合物及Jarvis小规模数据集上展示出优异的零样本性能,优于独立的CGCNN与SciBERT模型。这使得研究者可在训练数据难以获取的工业场景中部署该模型。
原文摘要 · Abstract (English)
The recent progress of using graph based encoding of crystal structures for high throughput material property prediction has been quite successful. However, using a single modality model prevents us from exploiting the advantages of an enhanced features space by combining different representations. Specifically, pre-trained Large language models(LLMs) can encode a large amount of knowledge which is beneficial for training of models. Moreover, the graph encoder is able to learn the local features while the text encoder is able to learn global information such as space group and crystal symmetry. In this work, we propose Material Multi-Modal Fusion(MatMMFuse), a fusion based model which uses a multi-head attention mechanism for the combination of structure aware embedding from the Crystal Graph Convolution Network (CGCNN) and text embeddings from the SciBERT model. We train our model in an end-to-end framework using data from the Materials Project Dataset. We show that our proposed model shows an improvement compared to the vanilla CGCNN and SciBERT model for all four key properties: formation energy, band gap, energy above hull and fermi energy. Specifically, we observe an improvement of 40% compared to the vanilla CGCNN model and 68% compared to the SciBERT model for predicting the formation energy per atom. Importantly, we demonstrate the zero shot performance of the trained model on small curated datasets of Perovskites, Chalcogenides and the Jarvis Dataset. The results show that the proposed model exhibits better zero shot performance than the individual plain vanilla CGCNN and SciBERT model. This enables researchers to deploy the model for specialized industrial applications where collection of training data is prohibitively expensive.
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