Learning Hierarchical Interaction for Accurate Molecular Property Prediction

Discovering molecules with desirable molecular properties, including ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) 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 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, 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). Extensive experiments on multiple benchmark datasets 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 significantly to advanced decision-making in the early stages of drug discovery.

A Real-time Spatio-Temporal Trajectory Planner for Autonomous Vehicles with Semantic Graph Optimization

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