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cs.LG2026
Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
Aniketh Iyengar, Jiaqi Han, Pengwei Sun +3
Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability…
cs.LG2025
GeoAda: Efficiently Finetune Geometric Diffusion Models with Equivariant Adapters
Wanjia Zhao, Jiaqi Han, Siyi Gu +3
Geometric diffusion models have shown remarkable success in molecular dynamics and structure generation. However, efficiently fine-tuning them for downstream tasks with varying geo…