Yongquan Jiang

Jie Hu, Yongquan Jiang, Yang Yan et al.

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.

Houchen Zuo, Yongquan Jiang, Yan Yang et al.

With the rapid development of artificial intelligence, the combination of material database and machine learning has driven the progress of material informatics. Because aluminum alloy is widely used in many fields, so it is significant to predict the properties of aluminum alloy. In this thesis, the data of Al-Cu-Mg-X (X: Zn, Zr, etc.) alloy are used to input the composition, aging conditions (time and temperature) and predict its hardness. An ensemble learning solution based on automatic machine learning and an attention mechanism introduced into the secondary learner of deep neural network are proposed respectively. The experimental results show that selecting the correct secondary learner can further improve the prediction accuracy of the model. This manuscript introduces the attention mechanism to improve the secondary learner based on deep neural network, and obtains a fusion model with better performance. The R-Square of the best model is 0.9697 and the MAE is 3.4518HV.

Zhuyang Xie, Yan Yang, Yankai Yu et al.

Dense video captioning aims to detect and describe all events in untrimmed videos. This paper presents a dense video captioning network called Multi-Concept Cyclic Learning (MCCL), which aims to: (1) detect multiple concepts at the frame level, using these concepts to enhance video features and provide temporal event cues; and (2) design cyclic co-learning between the generator and the localizer within the captioning network to promote semantic perception and event localization. Specifically, we perform weakly supervised concept detection for each frame, and the detected concept embeddings are integrated into the video features to provide event cues. Additionally, video-level concept contrastive learning is introduced to obtain more discriminative concept embeddings. In the captioning network, we establish a cyclic co-learning strategy where the generator guides the localizer for event localization through semantic matching, while the localizer enhances the generator's event semantic perception through location matching, making semantic perception and event localization mutually beneficial. MCCL achieves state-of-the-art performance on the ActivityNet Captions and YouCook2 datasets. Extensive experiments demonstrate its effectiveness and interpretability.

Houchen Zuo, Yongquan Jiang, Yan Yang et al.

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this problem, we intend to use machine learning to predict material properties. In this paper, we conduct experiments on atomic volume, atomic energy and atomic formation energy of metal alloys, using the open quantum material database. Through the traditional machine learning models, deep learning network and automated machine learning, we verify the feasibility of machine learning in material property prediction. The experimental results show that the machine learning can predict the material properties accurately.

Xiaohui Lin, Yongquan Jiang, Yan Yang

Molecular structure has important applications in many fields. For example, some studies show that molecular spatial information can be used to achieve better prediction results when predicting molecular properties. However, traditional molecular geometry calculations, such as density functional theory (DFT), are time-consuming. In view of this, we propose a model based on graph convolutional networks to predict the pairwise distance between atoms, also called distance matrix prediction of the molecule(DMGCN). In order to indicate the effect of DMGCN model, the model is compared with the model DeeperGCN-DAGNN and the method of calculating molecular conformation in RDKit. Results show that the MAE of DMGCN is smaller than DeeperGCN-DAGNN and RDKit. In addition, the distances predicted by the DMGCN model and the distances calculated by the QM9 dataset are used to predict the molecular properties, thus showing the effectiveness of the distance predicted by the DMGCN model.