Wenjie Huang

Tongya Zheng, Tianli Zhang, Qingzheng Guan et al.

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships between different entities. Particle crushing, as a significant field of civil engineering, describes the breakage of granular materials caused by the breakage of particle fragment bonds under the modeling of numerical simulations, which motivates us to characterize the mechanical behaviors of particle crushing through the connectivity of particle fragments with Graph Neural Networks (GNNs). However, there lacks an open-source large-scale particle crushing dataset for research due to the expensive costs of laboratory tests or numerical simulations. Therefore, we firstly generate a dataset with 45,000 numerical simulations and 900 particle types to facilitate the research progress of machine learning for particle crushing. Secondly, we devise a hybrid framework based on GNNs to predict particle crushing strength in a particle fragment view with the advances of state of the art GNNs. Finally, we compare our hybrid framework against traditional machine learning methods and the plain MLP to verify its effectiveness. The usefulness of different features is further discussed through the gradient attribution explanation w.r.t the predictions. Our data and code are released at https://github.com/doujiang-zheng/GNN-For-Particle-Crushing.

Wenda Li, Kaixuan Chen, Shunyu Liu et al.

Mini-batch Graph Transformer (MGT), as an emerging graph learning model, has demonstrated significant advantages in semi-supervised node prediction tasks with improved computational efficiency and enhanced model robustness. However, existing methods for processing local information either rely on sampling or simple aggregation, which respectively result in the loss and squashing of critical neighbor information.Moreover, the limited number of nodes in each mini-batch restricts the model's capacity to capture the global characteristic of the graph. In this paper, we propose LGMformer, a novel MGT model that employs a two-stage augmented interaction strategy, transitioning from local to global perspectives, to address the aforementioned bottlenecks.The local interaction augmentation (LIA) presents a neighbor-target interaction Transformer (NTIformer) to acquire an insightful understanding of the co-interaction patterns between neighbors and the target node, resulting in a locally effective token list that serves as input for the MGT. In contrast, global interaction augmentation (GIA) adopts a cross-attention mechanism to incorporate entire graph prototypes into the target node epresentation, thereby compensating for the global graph information to ensure a more comprehensive perception. To this end, LGMformer achieves the enhancement of node representations under the MGT paradigm.Experimental results related to node classification on the ten benchmark datasets demonstrate the effectiveness of the proposed method. Our code is available at https://github.com/l-wd/LGMformer.