2026
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
Juno Nam, Bálint Máté, Artur P. Toshev, Manasa Kaniselvan, Rafael Gomez-Bombarelli, Ricky T. Q. Chen +3
ICLR 2026poster
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular dynamics and miss thermodynamically relevant modes. Inspired…