Xinkai Wu

Shan He, Yalong Ma, Tao Song et al.

Planning a safe and feasible trajectory for autonomous vehicles in real-time by fully utilizing perceptual information in complex urban environments is challenging. In this paper, we propose a spatio-temporal trajectory planning method based on graph optimization. It efficiently extracts the multi-modal information of the perception module by constructing a semantic spatio-temporal map through separation processing of static and dynamic obstacles, and then quickly generates feasible trajectories via sparse graph optimization based on a semantic spatio-temporal hypergraph. Extensive experiments have proven that the proposed method can effectively handle complex urban public road scenarios and perform in real time. We will also release our codes to accommodate benchmarking for the research community

Huiyang Hong, Xinkai Wu, Hongyu Sun et al.

Discovering molecules with desirable molecular properties, including ADMET profiles, is of great importance in drug discovery. Existing approaches typically employ deep learning models, such as Graph Neural Networks (GNNs) and Transformers, to predict these molecular properties by learning from diverse chemical information. However, these models often fail to efficiently capture and utilize the hierarchical nature of molecular structures, and often lack mechanisms for effective interaction among multi-level features. To address these limitations, we propose a Hierarchical Interaction Message Passing Mechanism, which serves as the foundation of our novel model, the Hierarchical Interaction Message Net (HimNet). Our method enables interaction-aware representation learning across atomic, motif, and molecular levels via hierarchical attention-guided message passing. This design allows HimNet to effectively balance global and local information, ensuring rich and task-relevant feature extraction for downstream property prediction tasks, such as Blood-Brain Barrier Permeability (BBBP). We systematically evaluate HimNet on eleven datasets, including eight widely-used MoleculeNet benchmarks and three challenging, high-value datasets for metabolic stability, malaria activity, and liver microsomal clearance, covering a broad range of pharmacologically relevant properties. Extensive experiments demonstrate that HimNet achieves the best or near-best performance in most molecular property prediction tasks. Furthermore, our method exhibits promising hierarchical interpretability, aligning well with chemical intuition on representative molecules. We believe that HimNet offers an accurate and efficient solution for molecular activity and ADMET property prediction, contributing to advanced decision-making in the early stages of drug discovery.