2 papers
cs.LG2025
Graph Diffusion that can Insert and Delete
Matteo Ninniri, Marco Podda, Davide Bacciu
Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing struct…
cs.LG2024
Classifier-free graph diffusion for molecular property targeting
Matteo Ninniri, Marco Podda, Davide Bacciu
This work focuses on the task of property targeting: that is, generating molecules conditioned on target chemical properties to expedite candidate screening for novel drug and mate…