Journals
  Publication Years
  Keywords
Search within results Open Search
Please wait a minute...
For Selected: Toggle Thumbnails
Molecular toxicity prediction based on meta graph isomorphism network
Yunchuan HUANG, Yongquan JIANG, Juntao HUANG, Yan YANG
Journal of Computer Applications    2024, 44 (9): 2964-2969.   DOI: 10.11772/j.issn.1001-9081.2023091286
Abstract208)   HTML7)    PDF (1150KB)(232)       Save

To obtain more accurate molecular toxicity prediction results, a molecular toxicity prediction model based on meta Graph Isomorphism Network (GIN) was proposed, namely Meta-MTP. Firstly, graph isomorphism neural network was used to obtain molecular characterization by using atoms as nodes, bonds as edges, and molecules as graph structures. The pre-trained model was used to initialize the GIN to obtain better parameters. A feedforward Transformer incorporating layer-wise attention and local enhancement was introduced. Atom type prediction and bond prediction were used as auxiliary tasks to extract more internal molecular information. The model was trained through a meta learning dual-level optimization strategy. Finally, the model was trained using Tox21 and SIDER datasets. Experimental results on Tox21 and SIDER datasets show that Meta-MTP has good molecular toxicity prediction ability. When the number of samples is 10, compared to FSGNNTR (Few-Shot Graph Neural Network-TRansformer) model in all tasks, the Area Under the ROC Curve (AUC) of Meta-MTP is improved by 1.4% and 5.4% respectively. Compared to three traditional graph neural network models, Graph Isomorphism Network (GIN), Graph Convolutional Network (GCN), and Graph Sample and AGgrEgate (GraphSAGE), the AUC of Meta-MTP improves by 18.3%-23.7% and 7.3%-22.2% respectively.

Table and Figures | Reference | Related Articles | Metrics
Multi-granularity abrupt change fitting network for air quality prediction
Qianhong SHI, Yan YANG, Yongquan JIANG, Xiaocao OUYANG, Wubo FAN, Qiang CHEN, Tao JIANG, Yuan LI
Journal of Computer Applications    2024, 44 (8): 2643-2650.   DOI: 10.11772/j.issn.1001-9081.2023081169
Abstract154)   HTML2)    PDF (1283KB)(35)       Save

Air quality data, as a typical spatio-temporal data, exhibits complex multi-scale intrinsic characteristics and has abrupt change problem. Concerning the problem that existing air quality prediction methods perform poorly when dealing with air quality prediction tasks containing large amount of abrupt change, a Multi-Granularity abrupt Change Fitting Network (MACFN) for air quality prediction was proposed. Firstly, multi-granularity feature extraction was first performed on the input data according to the periodicity of air quality data in time. Then, a graph convolution network and a temporal convolution network were used to extract the spatial correlation and temporal dependence of the air quality data, respectively. Finally, to reduce the prediction error, an abrupt change fitting network was designed to adaptively learn the abrupt change part of the data. The proposed network was experimentally evaluated on three real air quality datasets, and the Root Mean Square Error (RMSE) decreased by about 11.6%, 6.3%, and 2.2% respectively, when compared to the Multi-Scale Spatial Temporal Network (MSSTN). The experimental results show that MACFN can efficiently capture complex spatio-temporal relationships and performs better in the task of predicting air quality that is prone to abrupt change with a large magnitude of variability.

Table and Figures | Reference | Related Articles | Metrics
Transfer learning based on graph convolutional network in bearing service fault diagnosis
Xueying PENG, Yongquan JIANG, Yan YANG
Journal of Computer Applications    2021, 41 (12): 3626-3631.   DOI: 10.11772/j.issn.1001-9081.2021060974
Abstract464)   HTML8)    PDF (561KB)(506)       Save

Deep learning methods are widely used in bearing fault diagnosis, but in actual engineering applications, real service fault data during bearing service are not easily collected and lack of data labels, which is difficult to train adequately. Focused on the difficulty of bearing service fault diagnosis, a transfer learning model based on Graph Convolutional Network (GCN) in bearing service fault diagnosis was proposed. In the model, the fault knowledge was learned from artificially simulated damage fault data with sufficient data and transferred to real service faults, so as to improve the diagnostic accuracy of service faults. Specifically, the original vibration signals of artificially simulated damage fault data and service fault data were converted into the time-frequency maps with both time and frequency information through wavelet transform, and the obtained maps were input into graph convolutional layers for learning, so as to effectively extract the fault feature representations in the source and target domains. Then the Wasserstein distance between the data distributions of source domain and target domain was calculated to measure the difference between two data distributions, and a fault diagnosis model that can diagnose bearing service faults was constructed by minimizing the difference in data distribution. A variety of different tasks were designed for experiments with different bearing failure data sets and different operating conditions. Experimental results show that the proposed model has the ability to diagnose bearing service faults and also can be transferred from one working condition to another, and perform fault diagnosis between different component types and different working conditions.

Table and Figures | Reference | Related Articles | Metrics