Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling high-dimensional MD distributions. To overcome these challenges, we propose a novel framework that leverages structure pretraining for MD trajectory generation. Specifically, we first train a diffusion-based structure generation model on a large-scale conformer dataset, on top of which we introduce an interpolator module trained on MD trajectory data, designed to enforce temporal consistency among generated structures. Our approach effectively harnesses abunda...
| Authors | Aniketh Iyengar, Jiaqi Han, Pengwei Sun et al. |
|---|---|
| Primary category | cs.LG |
| Published | 5 April 2026 |
| Last updated at source | 5 April 2026 |
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