3 papers
cs.LG2025
How Particle System Theory Enhances Hypergraph Message Passing
Yixuan Ma, Kai Yi, Pietro Lio +2
Hypergraphs effectively model higher-order relationships in natural phenomena, capturing complex interactions beyond pairwise connections. We introduce a novel hypergraph message p…
q-bio.QM2024
Improving Antibody Design with Force-Guided Sampling in Diffusion Models
Paulina KulytÄ, Francisco Vargas, Simon Valentin Mathis +3
Antibodies, crucial for immune defense, primarily rely on complementarity-determining regions (CDRs) to bind and neutralize antigens, such as viruses. The design of these CDRs dete…
cs.LG2024
How Universal Polynomial Bases Enhance Spectral Graph Neural Networks: Heterophily, Over-smoothing, and Over-squashing
Keke Huang, Yu Guang Wang, Ming Li +1
Spectral Graph Neural Networks (GNNs), alternatively known as graph filters, have gained increasing prevalence for heterophily graphs. Optimal graph filters rely on Laplacian eigen…