Zhen Zhang

Yanliang Huang, Zhen Zhang, Peng Xie et al.

Data-driven reachability analysis computes over-approximations of reachable sets directly from noisy data. Existing deterministic methods require either known noise bounds or system-specific structural parameters such as Lipschitz constants. We propose Conformalized Data-Driven Reachability (CDDR), a framework that provides Probably Approximately Correct (PAC) coverage guarantees through the Learn Then Test (LTT) calibration procedure, requiring only that calibration trajectories be independently and identically distributed. CDDR is developed for three settings: linear time-invariant (LTI) systems with unknown process noise distributions, LTI systems with bounded measurement noise, and general nonlinear systems including non-Lipschitz dynamics. Experiments on a 5-dimensional LTI system under Gaussian and heavy-tailed Student-t noise and on a 2-dimensional non-Lipschitz system with fractional damping demonstrate that CDDR achieves valid coverage where deterministic methods do not provide formal guarantees. Under anisotropic noise, a normalized score function reduces the reachable set volume while preserving the PAC guarantee.

Xinyu Li, Zhen Zhang, Qi Chen et al.

Existing chemical understanding tasks primarily rely on static molecular representations, limiting their ability to model inherently dynamic phenomena such as bond breaking or conformational changes, which are essential for a chemist to understand chemical reactions. To address this gap, we introduce Chemical Dynamics Understanding (ChemDU), a new task that translates 4D molecular trajectories into interpretable natural-language explanations. ChemDU focuses on fundamental dynamic scenarios, including gas-phase and catalytic reactions, and requires models to reason about key events along molecular trajectories, such as bond formation and dissociation, and to generate coherent, mechanistically grounded narratives. To benchmark this capability, we construct Chem4DBench, the first dataset pairing 4D molecular trajectories with expert-authored explanations across these settings. We further propose Chem4DLLM, a unified model that integrates an equivariant graph encoder with a pretrained large language model to explicitly capture molecular geometry and rotational dynamics. We hope that ChemDU, together with Chem4DBench and Chem4DLLM, will stimulate further research in dynamic chemical understanding and multimodal scientific reasoning.