2 papers
cs.LG2025
From In Silico to In Vitro: Evaluating Molecule Generative Models for Hit Generation
Nagham Osman, Vittorio Lembo, Giovanni Bottegoni +1
Hit identification is a critical yet resource-intensive step in the drug discovery pipeline, traditionally relying on high-throughput screening of large compound libraries. Despite…
cs.LG2025
LGDC: Latent Graph Diffusion via Spectrum-Preserving Coarsening
Nagham Osman, Keyue Jiang, Davide Buffelli +2
Graph generation is a critical task across scientific domains. Existing methods fall broadly into two categories: autoregressive models, which iteratively expand graphs, and one-sh…