Force field-inspired transformer network assisted crystal density prediction for energetic materials.

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Jin, Jun-Xuan 
Ren, Gao-Peng 
Hu, Jianjian 
Liu, Yingzhe 
Gao, Yunhu 

Machine learning has great potential in predicting chemical information with greater precision than traditional methods. Graph neural networks (GNNs) have become increasingly popular in recent years, as they can automatically learn the features of the molecule from the graph, significantly reducing the time needed to find and build molecular descriptors. However, the application of machine learning to energetic materials property prediction is still in the initial stage due to insufficient data. In this work, we first curated a dataset of 12,072 compounds containing CHON elements, which are traditionally regarded as main composition elements of energetic materials, from the Cambridge Structural Database, then we implemented a refinement to our force field-inspired neural network (FFiNet), through the adoption of a Transformer encoder, resulting in force field-inspired Transformer network (FFiTrNet). After the improvement, our model outperforms other machine learning-based and GNNs-based models and shows its powerful predictive capabilities especially for high-density materials. Our model also shows its capability in predicting the crystal density of potential energetic materials dataset (i.e. Huang & Massa dataset), which will be helpful in practical high-throughput screening of energetic materials.

Crystal density prediction, Energetic materials, Graph neural networks, Machine learning
Journal Title
J Cheminform
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Springer Science and Business Media LLC
National Natural Science Foundation of China (U22A20408, U22A20408, U22A20408, U22A20408, U22A20408, U22A20408, U22A20408)
Zhejiang Provincial Key R&D Program (2022C01179, 2022C01179, 2022C01179, 2022C01179, 2022C01179, 2022C01179, 2022C01179)