Rong Yu

Xuan Li, Zhanke Zhou, Jiangchao Yao et al.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.

Min Hao, Zhizhuo Li, Zirui Zhang et al.

Millimeter-wave or terahertz communications can meet demands of low-altitude economy networks for high-throughput sensing and real-time decision making. However, high-frequency characteristics of wireless channels result in severe propagation loss and strong beam directivity, which make beam prediction challenging in highly mobile uncrewed aerial vehicles (UAV) scenarios. In this paper, we employ agentic AI to enable the transformation of mmWave base stations toward embodied intelligence. We innovatively design a multi-agent collaborative reasoning architecture for UAV-to-ground mmWave communications and propose a hybrid beam prediction model system based on bimodal data. The multi-agent architecture is designed to overcome the limited context window and weak controllability of large language model (LLM)-based reasoning by decomposing beam prediction into task analysis, solution planning, and completeness assessment. To align with the agentic reasoning process, a hybrid beam prediction model system is developed to process multimodal UAV data, including numeric mobility information and visual observations. The proposed hybrid model system integrates Mamba-based temporal modelling, convolutional visual encoding, and cross-attention-based multimodal fusion, and dynamically switches data-flow strategies under multi-agent guidance. Extensive simulations on a real UAV mmWave communication dataset demonstrate that proposed architecture and system achieve high prediction accuracy and robustness under diverse data conditions, with maximum top-1 accuracy reaching 96.57%.

Jiashun Cheng, Zinan Zheng, Yang Liu et al.

Graph Anomaly Detection (GAD) is a challenging and practical research topic where Graph Neural Networks (GNNs) have recently shown promising results. The effectiveness of existing GNNs in GAD has been mainly attributed to the simultaneous learning of node representations and the classifier in an end-to-end manner. Meanwhile, graph pre-training, the two-stage learning paradigm such as DGI and GraphMAE, has shown potential in leveraging unlabeled graph data to enhance downstream tasks, yet its impact on GAD remains under-explored. In this work, we show that graph pre-training models are strong graph anomaly detectors. Specifically, we demonstrate that pre-training is highly competitive, markedly outperforming the state-of-the-art end-to-end training models when faced with limited supervision. To understand this phenomenon, we further uncover pre-training enhances the detection of distant, under-represented, unlabeled anomalies that go beyond 2-hop neighborhoods of known anomalies, shedding light on its superior performance against end-to-end models. Moreover, we extend our examination to the potential of pre-training in graph-level anomaly detection. We envision this work to stimulate a re-evaluation of pre-training's role in GAD and offer valuable insights for future research.