2 papers
stat.ML2026
Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
Yu Xie, Ludwig Winkler, Lixin Sun +10
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioE…
physics.comp-ph2025
Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding
Alessandro Caruso, Jacopo Venturin, Lorenzo Giambagli +3
Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inhere…