3 papers
cs.LG2026
Margin-calibrated Classifier Guidance for Property-driven Synthesis Planning
Najwa Laabid, Vikas Garg
Synthesis planning seeks an efficient sequence of chemical reactions that produce a target molecule. Typically, a pretrained single-step (autoregressive) retrosynthesis model is re…
cs.LG2024
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
Najwa Laabid, Severi Rissanen, Markus Heinonen +2
Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction. We demonstrate that stan…
cs.LG2022
The Transitive Information Theory and its Application to Deep Generative Models
Trung Ngo, Najwa Laabid, Ville Hautamäki +1
Paradoxically, a Variational Autoencoder (VAE) could be pushed in two opposite directions, utilizing powerful decoder model for generating realistic images but collapsing the learn…