2 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.LG2025
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…