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Author:

Meng, Kong (Meng, Kong.) | Huang, Chenyu (Huang, Chenyu.) | Wang, Yaxin (Wang, Yaxin.) | Zhang, Yunjiang (Zhang, Yunjiang.) | Li, Shuyuan (Li, Shuyuan.) | Fang, Zhaolin (Fang, Zhaolin.) | Wang, Huimin (Wang, Huimin.) | Wei, Shihao (Wei, Shihao.) | Sun, Shaorui (Sun, Shaorui.) (Scholars:孙少瑞)

Indexed by:

EI Scopus SCIE

Abstract:

Recently, in the field of crystal property prediction, the graph neural network (GNN) model has made rapid progress. The GNN model can effectively capture high-dimensional crystal features from the crystal structure, thereby achieving optimal performance in property prediction. However, the existing GNN model faces limitations in handling the hidden layer after the pooling layer, which restricts the training performance of the model. In the present research, we propose a novel GNN model called the batch normalization multilayer perceptron crystal distance graph neural network (BNM-CDGNN). BNM-CDGNN encodes the crystal's geometry structure only based on the distance vector between atoms. The graph convolutional layer utilizes the radial basis function as the attention mask, ensuring the crystal's rotation invariance and adding the geometric information on the crystal. Subsequently, the average pooling layer is connected after the convolutional layer to enhance the model's ability to learn precise information. BNM-CDGNN connects multiple hidden layers after the average pooling layers, and these layers are processed by the batch normalization layer. Finally, the fully connected layer maps the results to the target property. BNM-CDGNN significantly enhances the accuracy of crystal property prediction compared with previous baseline models such as SchNet, MPNN, CGCNN, MEGNet, and GATGNN.

Keyword:

Author Community:

  • [ 1 ] [Meng, Kong]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 2 ] [Huang, Chenyu]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 3 ] [Wang, Yaxin]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 4 ] [Zhang, Yunjiang]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 5 ] [Li, Shuyuan]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 6 ] [Fang, Zhaolin]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 7 ] [Wang, Huimin]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 8 ] [Wei, Shihao]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 9 ] [Sun, Shaorui]Beijing Univ Technol, Fac Environm & Life, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China

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Source :

JOURNAL OF CHEMICAL INFORMATION AND MODELING

ISSN: 1549-9596

Year: 2023

Issue: 19

Volume: 63

Page: 6043-6052

5 . 6 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:20

Cited Count:

WoS CC Cited Count: 8

SCOPUS Cited Count: 8

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 17

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