Chem4DLLM: 4D Multimodal LLMs for Chemical Dynamics Understanding
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, mechanistica...
| Authors | Xinyu Li, Zhen Zhang, Qi Chen et al. |
|---|---|
| Primary category | cs.LG |
| Published | 12 March 2026 |
| Last updated at source | 12 March 2026 |
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