molecular dynamics

6 papers

• A Differential and Pointwise Control Approach to Reinforcement Learning
• FlashMD: long-stride, universal prediction of molecular dynamics
• GeoAda: Efficiently Finetune Geometric Diffusion Models with Equivariant Adapters
• JAMUN: Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensemble Generation
• Non-stationary Equivariant Graph Neural Networks for Physical Dynamics Simulation
• Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression